2X1

4-({[3-(aminomethyl)phenyl]carbamoyl}amino)benzenecarboximidamide

Created:	2014-03-28
Last modified:	2014-06-11

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1 entries where 2X1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	0
Bond Count	39
Aromatic Bond Count	12

2D diagram of 2X1

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Chemical Component Summary
Name	4-({[3-(aminomethyl)phenyl]carbamoyl}amino)benzenecarboximidamide
Systematic Name (OpenEye OEToolkits)	1-[3-(aminomethyl)phenyl]-3-(4-carbamimidoylphenyl)urea
Formula	C₁₅ H₁₇ N₅ O
Molecular Weight	283.328
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1cc(ccc1)CN)Nc2ccc(C(=[N@H])N)cc2
SMILES	CACTVS	3.385	NCc1cccc(NC(=O)Nc2ccc(cc2)C(N)=N)c1
SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)NC(=O)Nc2ccc(cc2)C(=N)N)CN
Canonical SMILES	CACTVS	3.385	NCc1cccc(NC(=O)Nc2ccc(cc2)C(N)=N)c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	[H]/N=C(/c1ccc(cc1)NC(=O)Nc2cccc(c2)CN)\N
InChI	InChI	1.03	InChI=1S/C15H17N5O/c16-9-10-2-1-3-13(8-10)20-15(21)19-12-6-4-11(5-7-12)14(17)18/h1-8H,9,16H2,(H3,17,18)(H2,19,20,21)
InChIKey	InChI	1.03	LNSAAROLFORION-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	74331716

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