O3S

N-[3-(4-{[(2-aminoethyl)(methyl)amino]methyl}-1H-pyrrol-3-yl)phenyl]propanamide

Created:	2019-06-06
Last modified:	2024-09-27

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1 entries where O3S is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	0
Bond Count	47
Aromatic Bond Count	11

2D diagram of O3S

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Chemical Component Summary
Name	N-[3-(4-{[(2-aminoethyl)(methyl)amino]methyl}-1H-pyrrol-3-yl)phenyl]propanamide
Systematic Name (OpenEye OEToolkits)	~{N}-[3-[4-[[2-azanylethyl(methyl)amino]methyl]-1~{H}-pyrrol-3-yl]phenyl]propanamide
Formula	C₁₇ H₂₄ N₄ O
Molecular Weight	300.399
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCC(=O)Nc1cc(ccc1)c2c(cnc2)CN(C)CCN
SMILES	CACTVS	3.385	CCC(=O)Nc1cccc(c1)c2c[nH]cc2CN(C)CCN
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)Nc1cccc(c1)c2c[nH]cc2CN(C)CCN
Canonical SMILES	CACTVS	3.385	CCC(=O)Nc1cccc(c1)c2c[nH]cc2CN(C)CCN
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)Nc1cccc(c1)c2c[nH]cc2CN(C)CCN
InChI	InChI	1.03	InChI=1S/C17H24N4O/c1-3-17(22)20-15-6-4-5-13(9-15)16-11-19-10-14(16)12-21(2)8-7-18/h4-6,9-11,19H,3,7-8,12,18H2,1-2H3,(H,20,22)
InChIKey	InChI	1.03	ZXTYIIDDTFQCGV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	138753330

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