2-chloro-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylamino]benzoic acid

C17H16ClN3O3 — CID 6502002

IUPAC2-chloro-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylamino]benzoic acid
SMILESCn1c(=O)n(C)c2cc(CNc3ccc(Cl)c(C(=O)O)c3)ccc21
InChIInChI=1S/C17H16ClN3O3/c1-20-14-6-3-10(7-15(14)21(2)17(20)24)9-19-11-4-5-13(18)12(8-11)16(22)23/h3-8,19H,9H2,1-2H3,(H,22,23)
InChIKeyRTDQPBLCOQDRRL-UHFFFAOYSA-N
MW345.79 g/mol
LogP2.84
Rot. Bonds4

About 2-chloro-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylamino]benzoic acid

2-chloro-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylamino]benzoic acid (PubChem CID 6502002) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is 2-chloro-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylamino]benzoic acid
PubChem CID6502002
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC Name2-chloro-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylamino]benzoic acid
SMILESCn1c(=O)n(C)c2cc(CNc3ccc(Cl)c(C(=O)O)c3)ccc21
InChIInChI=1S/C17H16ClN3O3/c1-20-14-6-3-10(7-15(14)21(2)17(20)24)9-19-11-4-5-13(18)12(8-11)16(22)23/h3-8,19H,9H2,1-2H3,(H,22,23)
InChIKeyRTDQPBLCOQDRRL-UHFFFAOYSA-N
XLogP2.84
TPSA76.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3-chloro-4-morpholin-4-ylanilino)methyl]-1,3-dimethylbenzimidazol-2-one
CID 39860577
5-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzoic acid
CID 83230245
2-chloro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoic acid
CID 107685555
2-chloro-5-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid
CID 43736351
2-chloro-5-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzoic acid
CID 62474405
2-chloro-5-[(3,5-difluorophenyl)methylamino]benzoic acid
CID 106528384
2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)acetic acid
CID 45157012
2-chloro-5-[(3-chloro-5-fluorophenyl)methylamino]benzoic acid
CID 114452545
2-chloro-5-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid
CID 115526263
2-chloro-5-(3-phenylprop-2-ynylamino)benzoic acid
CID 17058462
1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3-propylurea
CID 110775432
2-chloro-5-[(1-methylpiperidin-2-yl)methylamino]benzoic acid
CID 62657718

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylamino]benzoic acid (CID 6502002) is 2-chloro-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylamino]benzoic acid is Cn1c(=O)n(C)c2cc(CNc3ccc(Cl)c(C(=O)O)c3)ccc21.
What is the InChIKey of 2-chloro-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylamino]benzoic acid?
The InChIKey is RTDQPBLCOQDRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3/c1-20-14-6-3-10(7-15(14)21(2)17(20)24)9-19-11-4-5-13(18)12(8-11)16(22)23/h3-8,19H,9H2,1-2H3,(H,22,23).
What are the key properties of 2-chloro-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylamino]benzoic acid?
2-chloro-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylamino]benzoic acid has a molecular weight of 345.79 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylamino]benzoic acid is sourced from PubChem (CID 6502002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).