6-chloro-5-(propan-2-ylcarbamoyl)-1-propylbenzimidazole-2-carboxylic acid

C15H18ClN3O3 — CID 112757027

IUPAC6-chloro-5-(propan-2-ylcarbamoyl)-1-propylbenzimidazole-2-carboxylic acid
SMILESCCCn1c(C(=O)O)nc2cc(C(=O)NC(C)C)c(Cl)cc21
InChIInChI=1S/C15H18ClN3O3/c1-4-5-19-12-7-10(16)9(14(20)17-8(2)3)6-11(12)18-13(19)15(21)22/h6-8H,4-5H2,1-3H3,(H,17,20)(H,21,22)
InChIKeyAIFCENNHRSOAEC-UHFFFAOYSA-N
MW323.78 g/mol
LogP2.94
Rot. Bonds5

About 6-chloro-5-(propan-2-ylcarbamoyl)-1-propylbenzimidazole-2-carboxylic acid

6-chloro-5-(propan-2-ylcarbamoyl)-1-propylbenzimidazole-2-carboxylic acid (PubChem CID 112757027) has the molecular formula C15H18ClN3O3 and a molecular weight of 323.78 g/mol. Its IUPAC name is 6-chloro-5-(propan-2-ylcarbamoyl)-1-propylbenzimidazole-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-(propan-2-ylcarbamoyl)-1-propylbenzimidazole-2-carboxylic acid
PubChem CID112757027
Molecular FormulaC15H18ClN3O3
Molecular Weight323.78 g/mol
Exact Mass323.10
IUPAC Name6-chloro-5-(propan-2-ylcarbamoyl)-1-propylbenzimidazole-2-carboxylic acid
SMILESCCCn1c(C(=O)O)nc2cc(C(=O)NC(C)C)c(Cl)cc21
InChIInChI=1S/C15H18ClN3O3/c1-4-5-19-12-7-10(16)9(14(20)17-8(2)3)6-11(12)18-13(19)15(21)22/h6-8H,4-5H2,1-3H3,(H,17,20)(H,21,22)
InChIKeyAIFCENNHRSOAEC-UHFFFAOYSA-N
XLogP2.94
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-1-methyl-5-(methylcarbamoyl)benzimidazole-2-carboxylic acid
CID 112757004
6-chloro-5-(methylcarbamoyl)-1-propan-2-ylbenzimidazole-2-carboxylic acid
CID 112757013
5-chloro-1-ethylbenzimidazole-2-carboxylic acid
CID 130659632
2-chloro-N-[1-(1-hexadecylbenzimidazol-2-yl)ethyl]benzamide
CID 16967636
2-(5,6-dichloro-2-propylbenzimidazol-1-yl)propanoic acid
CID 82145985
3-[5,6-dichloro-2-(3-methylbutan-2-yl)benzimidazol-1-yl]propanoic acid
CID 82005761
ethyl 5-methyl-1-propylbenzimidazole-2-carboxylate
CID 55189984
2-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 120513273
4-chloro-N-[1-(1-propylbenzimidazol-2-yl)ethyl]benzamide
CID 17009463
1-octyl-2-(tribromomethylsulfonyl)benzimidazole-5,6-dicarboxylic acid
CID 22887797
5,6-dichloro-1-ethyl-N-propan-2-ylbenzimidazol-2-amine
CID 137411124
6-chloro-5-N-cyclopropyl-1-ethyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide;6-chloro-5-N-cyclopropyl-3-ethyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide
CID 159204713

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(propan-2-ylcarbamoyl)-1-propylbenzimidazole-2-carboxylic acid?
The IUPAC name of 6-chloro-5-(propan-2-ylcarbamoyl)-1-propylbenzimidazole-2-carboxylic acid (CID 112757027) is 6-chloro-5-(propan-2-ylcarbamoyl)-1-propylbenzimidazole-2-carboxylic acid.
What is the SMILES notation for 6-chloro-5-(propan-2-ylcarbamoyl)-1-propylbenzimidazole-2-carboxylic acid?
The canonical SMILES for 6-chloro-5-(propan-2-ylcarbamoyl)-1-propylbenzimidazole-2-carboxylic acid is CCCn1c(C(=O)O)nc2cc(C(=O)NC(C)C)c(Cl)cc21.
What is the InChIKey of 6-chloro-5-(propan-2-ylcarbamoyl)-1-propylbenzimidazole-2-carboxylic acid?
The InChIKey is AIFCENNHRSOAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O3/c1-4-5-19-12-7-10(16)9(14(20)17-8(2)3)6-11(12)18-13(19)15(21)22/h6-8H,4-5H2,1-3H3,(H,17,20)(H,21,22).
What are the key properties of 6-chloro-5-(propan-2-ylcarbamoyl)-1-propylbenzimidazole-2-carboxylic acid?
6-chloro-5-(propan-2-ylcarbamoyl)-1-propylbenzimidazole-2-carboxylic acid has a molecular weight of 323.78 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(propan-2-ylcarbamoyl)-1-propylbenzimidazole-2-carboxylic acid is sourced from PubChem (CID 112757027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).