3-[[2-(benzylamino)-5-chlorobenzoyl]amino]benzoic acid;molecular hydrogen

C21H19ClN2O3 — CID 161363812

IUPAC3-[[2-(benzylamino)-5-chlorobenzoyl]amino]benzoic acid;molecular hydrogen
SMILESO=C(O)c1cccc(NC(=O)c2cc(Cl)ccc2NCc2ccccc2)c1.[H][H]
InChIInChI=1S/C21H17ClN2O3.H2/c22-16-9-10-19(23-13-14-5-2-1-3-6-14)18(12-16)20(25)24-17-8-4-7-15(11-17)21(26)27;/h1-12,23H,13H2,(H,24,25)(H,26,27);1H
InChIKeyVPNVAJPHCWIBDO-UHFFFAOYSA-N
MW382.85 g/mol
LogP5.15
Rot. Bonds6

About 3-[[2-(benzylamino)-5-chlorobenzoyl]amino]benzoic acid;molecular hydrogen

3-[[2-(benzylamino)-5-chlorobenzoyl]amino]benzoic acid;molecular hydrogen (PubChem CID 161363812) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is 3-[[2-(benzylamino)-5-chlorobenzoyl]amino]benzoic acid;molecular hydrogen.

Molecular Properties

Compound Name3-[[2-(benzylamino)-5-chlorobenzoyl]amino]benzoic acid;molecular hydrogen
PubChem CID161363812
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC Name3-[[2-(benzylamino)-5-chlorobenzoyl]amino]benzoic acid;molecular hydrogen
SMILESO=C(O)c1cccc(NC(=O)c2cc(Cl)ccc2NCc2ccccc2)c1.[H][H]
InChIInChI=1S/C21H17ClN2O3.H2/c22-16-9-10-19(23-13-14-5-2-1-3-6-14)18(12-16)20(25)24-17-8-4-7-15(11-17)21(26)27;/h1-12,23H,13H2,(H,24,25)(H,26,27);1H
InChIKeyVPNVAJPHCWIBDO-UHFFFAOYSA-N
XLogP5.15
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.85
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[5-chloro-2-[(3-chlorophenyl)methylamino]benzoyl]amino]benzoic acid
CID 59047862
3-[[5-chloro-2-(phenoxyamino)benzoyl]amino]benzoic acid;sulfur monoxide
CID 158898396
3-[(2-chlorobenzoyl)amino]benzoic acid;hydrochloride
CID 67246588
4-[(2-benzamido-5-chlorobenzoyl)amino]benzoic acid
CID 22672074
3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoic acid
CID 84554499
2-[(3-carboxyphenyl)methylamino]benzoic acid
CID 10468410
5-chloro-N-(3-chlorophenyl)-2-hydrazinylbenzamide
CID 55052324
3-[(2-carbamoylbenzoyl)amino]benzoic acid
CID 4607393
3-chloro-4-[(3-chlorophenyl)methylamino]benzoic acid
CID 63087800
4-(benzylamino)-3-fluorobenzoic acid
CID 62711973
N-[2-(benzylcarbamoyl)-4-chlorophenyl]-2,4-dichlorobenzamide
CID 2192424
5-chloro-N-(3-ethylphenyl)-2-(methanesulfonamido)benzamide
CID 60606334

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(benzylamino)-5-chlorobenzoyl]amino]benzoic acid;molecular hydrogen?
The IUPAC name of 3-[[2-(benzylamino)-5-chlorobenzoyl]amino]benzoic acid;molecular hydrogen (CID 161363812) is 3-[[2-(benzylamino)-5-chlorobenzoyl]amino]benzoic acid;molecular hydrogen.
What is the SMILES notation for 3-[[2-(benzylamino)-5-chlorobenzoyl]amino]benzoic acid;molecular hydrogen?
The canonical SMILES for 3-[[2-(benzylamino)-5-chlorobenzoyl]amino]benzoic acid;molecular hydrogen is O=C(O)c1cccc(NC(=O)c2cc(Cl)ccc2NCc2ccccc2)c1.[H][H].
What is the InChIKey of 3-[[2-(benzylamino)-5-chlorobenzoyl]amino]benzoic acid;molecular hydrogen?
The InChIKey is VPNVAJPHCWIBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3.H2/c22-16-9-10-19(23-13-14-5-2-1-3-6-14)18(12-16)20(25)24-17-8-4-7-15(11-17)21(26)27;/h1-12,23H,13H2,(H,24,25)(H,26,27);1H.
What are the key properties of 3-[[2-(benzylamino)-5-chlorobenzoyl]amino]benzoic acid;molecular hydrogen?
3-[[2-(benzylamino)-5-chlorobenzoyl]amino]benzoic acid;molecular hydrogen has a molecular weight of 382.85 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(benzylamino)-5-chlorobenzoyl]amino]benzoic acid;molecular hydrogen is sourced from PubChem (CID 161363812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).