1-[(7-chloro-1-methylbenzimidazol-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid

C16H19ClN4O3 — CID 122010524

IUPAC1-[(7-chloro-1-methylbenzimidazol-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid
SMILESCn1c(CNC(=O)N2CCCC(C(=O)O)C2)nc2cccc(Cl)c21
InChIInChI=1S/C16H19ClN4O3/c1-20-13(19-12-6-2-5-11(17)14(12)20)8-18-16(24)21-7-3-4-10(9-21)15(22)23/h2,5-6,10H,3-4,7-9H2,1H3,(H,18,24)(H,22,23)
InChIKeyOOPDLYIILQEMTF-UHFFFAOYSA-N
MW350.81 g/mol
LogP2.23
Rot. Bonds3

About 1-[(7-chloro-1-methylbenzimidazol-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid

1-[(7-chloro-1-methylbenzimidazol-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 122010524) has the molecular formula C16H19ClN4O3 and a molecular weight of 350.81 g/mol. Its IUPAC name is 1-[(7-chloro-1-methylbenzimidazol-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(7-chloro-1-methylbenzimidazol-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID122010524
Molecular FormulaC16H19ClN4O3
Molecular Weight350.81 g/mol
Exact Mass350.11
IUPAC Name1-[(7-chloro-1-methylbenzimidazol-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid
SMILESCn1c(CNC(=O)N2CCCC(C(=O)O)C2)nc2cccc(Cl)c21
InChIInChI=1S/C16H19ClN4O3/c1-20-13(19-12-6-2-5-11(17)14(12)20)8-18-16(24)21-7-3-4-10(9-21)15(22)23/h2,5-6,10H,3-4,7-9H2,1H3,(H,18,24)(H,22,23)
InChIKeyOOPDLYIILQEMTF-UHFFFAOYSA-N
XLogP2.23
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(7-chloro-1-methylbenzimidazol-2-yl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 139008536
3-N-[(7-chloro-1-methylbenzimidazol-2-yl)methyl]-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide
CID 139007358
N-[(7-chloro-1-methylbenzimidazol-2-yl)methyl]-4-(1H-imidazol-2-yl)piperidine-1-carboxamide
CID 166222077
(3S)-1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 81125435
(3R)-1-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 81120963
1-[[1-(2-phenylethyl)imidazol-2-yl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122005629
1-[(2-chloro-6-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 103293154
1-[(3-methoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 61029424
1-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122013635
(3S)-N-[(1-methylbenzimidazol-2-yl)methyl]-3-(methylsulfonylmethyl)piperidine-1-carboxamide
CID 125145269
1-[(3-chloro-2-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318390
1-(2-phenylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 104592009

Frequently Asked Questions

What is the IUPAC name of 1-[(7-chloro-1-methylbenzimidazol-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(7-chloro-1-methylbenzimidazol-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid (CID 122010524) is 1-[(7-chloro-1-methylbenzimidazol-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(7-chloro-1-methylbenzimidazol-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(7-chloro-1-methylbenzimidazol-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid is Cn1c(CNC(=O)N2CCCC(C(=O)O)C2)nc2cccc(Cl)c21.
What is the InChIKey of 1-[(7-chloro-1-methylbenzimidazol-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is OOPDLYIILQEMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3/c1-20-13(19-12-6-2-5-11(17)14(12)20)8-18-16(24)21-7-3-4-10(9-21)15(22)23/h2,5-6,10H,3-4,7-9H2,1H3,(H,18,24)(H,22,23).
What are the key properties of 1-[(7-chloro-1-methylbenzimidazol-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid?
1-[(7-chloro-1-methylbenzimidazol-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 350.81 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-chloro-1-methylbenzimidazol-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122010524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).