methyl 4-chloro-3-[(2-methyl-1H-benzimidazole-4-carbonyl)amino]benzoate

C17H14ClN3O3 — CID 110701109

IUPACmethyl 4-chloro-3-[(2-methyl-1H-benzimidazole-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2cccc3[nH]c(C)nc23)c1
InChIInChI=1S/C17H14ClN3O3/c1-9-19-13-5-3-4-11(15(13)20-9)16(22)21-14-8-10(17(23)24-2)6-7-12(14)18/h3-8H,1-2H3,(H,19,20)(H,21,22)
InChIKeyPKOSNQHRMHDPQV-UHFFFAOYSA-N
MW343.77 g/mol
LogP3.56
Rot. Bonds3

About methyl 4-chloro-3-[(2-methyl-1H-benzimidazole-4-carbonyl)amino]benzoate

methyl 4-chloro-3-[(2-methyl-1H-benzimidazole-4-carbonyl)amino]benzoate (PubChem CID 110701109) has the molecular formula C17H14ClN3O3 and a molecular weight of 343.77 g/mol. Its IUPAC name is methyl 4-chloro-3-[(2-methyl-1H-benzimidazole-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(2-methyl-1H-benzimidazole-4-carbonyl)amino]benzoate
PubChem CID110701109
Molecular FormulaC17H14ClN3O3
Molecular Weight343.77 g/mol
Exact Mass343.07
IUPAC Namemethyl 4-chloro-3-[(2-methyl-1H-benzimidazole-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2cccc3[nH]c(C)nc23)c1
InChIInChI=1S/C17H14ClN3O3/c1-9-19-13-5-3-4-11(15(13)20-9)16(22)21-14-8-10(17(23)24-2)6-7-12(14)18/h3-8H,1-2H3,(H,19,20)(H,21,22)
InChIKeyPKOSNQHRMHDPQV-UHFFFAOYSA-N
XLogP3.56
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2-methyl-1H-benzimidazole-4-carbonyl)amino]benzoate
CID 110701106
N-(4-chloro-2-methoxy-5-methylphenyl)-2-methyl-1H-benzimidazole-4-carboxamide
CID 110701135
methyl 4-chloro-3-[(2-methoxybenzoyl)amino]benzoate
CID 926199
methyl 4-chloro-3-(1H-indole-7-carbonylamino)benzoate
CID 110861824
methyl 4-chloro-3-[(2-methylimidazo[1,2-a]pyridine-8-carbonyl)amino]benzoate
CID 110704696
2-methyl-N-phenyl-1H-benzimidazole-4-carboxamide
CID 110701067
methyl 4-chloro-3-[(3-methoxynaphthalene-2-carbonyl)amino]benzoate
CID 92679714
2-methyl-N-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide
CID 110701097
methyl 4-chloro-3-[(4-methylpyrimidine-5-carbonyl)amino]benzoate
CID 110861800
methyl 4-chloro-3-[(6,8-dimethyl-2-oxo-1H-quinoline-3-carbonyl)amino]benzoate
CID 110295986
N-(3-fluorophenyl)-2-methyl-1H-benzimidazole-4-carboxamide
CID 110701119
methyl 4-chloro-3-[(5-chloro-1H-indole-2-carbonyl)amino]benzoate
CID 113207244

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(2-methyl-1H-benzimidazole-4-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[(2-methyl-1H-benzimidazole-4-carbonyl)amino]benzoate (CID 110701109) is methyl 4-chloro-3-[(2-methyl-1H-benzimidazole-4-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[(2-methyl-1H-benzimidazole-4-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[(2-methyl-1H-benzimidazole-4-carbonyl)amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)c2cccc3[nH]c(C)nc23)c1.
What is the InChIKey of methyl 4-chloro-3-[(2-methyl-1H-benzimidazole-4-carbonyl)amino]benzoate?
The InChIKey is PKOSNQHRMHDPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3/c1-9-19-13-5-3-4-11(15(13)20-9)16(22)21-14-8-10(17(23)24-2)6-7-12(14)18/h3-8H,1-2H3,(H,19,20)(H,21,22).
What are the key properties of methyl 4-chloro-3-[(2-methyl-1H-benzimidazole-4-carbonyl)amino]benzoate?
methyl 4-chloro-3-[(2-methyl-1H-benzimidazole-4-carbonyl)amino]benzoate has a molecular weight of 343.77 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[(2-methyl-1H-benzimidazole-4-carbonyl)amino]benzoate is sourced from PubChem (CID 110701109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).