28P

N-[3-(4-benzylphenoxy)propyl]-N-methyl-beta-alanine

Created:	2008-12-12
Last modified:	2011-06-04

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2 entries where 28P is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	0
Bond Count	50
Aromatic Bond Count	12

2D diagram of 28P

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Chemical Component Summary
Name	N-[3-(4-benzylphenoxy)propyl]-N-methyl-beta-alanine
Systematic Name (OpenEye OEToolkits)	3-[methyl-[3-[4-(phenylmethyl)phenoxy]propyl]amino]propanoic acid
Formula	C₂₀ H₂₅ N O₃
Molecular Weight	327.417
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)CCN(C)CCCOc1ccc(cc1)Cc2ccccc2
SMILES	CACTVS	3.341	CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(O)=O
SMILES	OpenEye OEToolkits	1.5.0	CN(CCCOc1ccc(cc1)Cc2ccccc2)CCC(=O)O
Canonical SMILES	CACTVS	3.341	CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[N@@](CCCOc1ccc(cc1)Cc2ccccc2)CCC(=O)O
InChI	InChI	1.03	InChI=1S/C20H25NO3/c1-21(14-12-20(22)23)13-5-15-24-19-10-8-18(9-11-19)16-17-6-3-2-4-7-17/h2-4,6-11H,5,12-16H2,1H3,(H,22,23)
InChIKey	InChI	1.03	HSXNVULMYZGNGF-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL112671
PubChem	9820434, 71772315
ChEMBL	CHEMBL112671

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