2-[1-(cyclohexylcarbamoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid

C23H32N4O3 — CID 162799489

IUPAC2-[1-(cyclohexylcarbamoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
SMILESCn1c(CC2CN(C(=O)NC3CCCCC3)CCC2CC(=O)O)nc2ccccc21
InChIInChI=1S/C23H32N4O3/c1-26-20-10-6-5-9-19(20)25-21(26)13-17-15-27(12-11-16(17)14-22(28)29)23(30)24-18-7-3-2-4-8-18/h5-6,9-10,16-18H,2-4,7-8,11-15H2,1H3,(H,24,30)(H,28,29)
InChIKeyXAQYWINYNGXPJV-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.57
Rot. Bonds5

About 2-[1-(cyclohexylcarbamoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid

2-[1-(cyclohexylcarbamoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid (PubChem CID 162799489) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-[1-(cyclohexylcarbamoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(cyclohexylcarbamoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
PubChem CID162799489
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name2-[1-(cyclohexylcarbamoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
SMILESCn1c(CC2CN(C(=O)NC3CCCCC3)CCC2CC(=O)O)nc2ccccc21
InChIInChI=1S/C23H32N4O3/c1-26-20-10-6-5-9-19(20)25-21(26)13-17-15-27(12-11-16(17)14-22(28)29)23(30)24-18-7-3-2-4-8-18/h5-6,9-10,16-18H,2-4,7-8,11-15H2,1H3,(H,24,30)(H,28,29)
InChIKeyXAQYWINYNGXPJV-UHFFFAOYSA-N
XLogP3.57
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 125418260
2-[3-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-yl]acetic acid
CID 162800085
2-[1-(4-chlorobenzoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162799595
2-[1-[(3-fluorophenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162877142
2-[1-(cyclohexylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 74577041
2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(cyclohexylcarbamoyl)piperidin-4-yl]acetic acid
CID 28959904
(3R)-N-cyclohexyl-1-[(1-methylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 124803554
N-cyclohexyl-4-[3-(2-methylbenzimidazol-1-yl)propanoylamino]piperidine-1-carboxamide
CID 131897369
2-[(1-methylbenzimidazol-2-yl)methyl]cyclohexan-1-ol
CID 79750115
2-[1-(cyclohexylcarbamoyl)-3-(2-piperazin-1-ylethyl)piperidin-4-yl]acetic acid
CID 75111317
1-cycloheptyl-3-(1-methylbenzimidazol-2-yl)propan-2-one
CID 115782360
2-(cyclohexylcarbamoylamino)-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide
CID 60542277

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclohexylcarbamoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(cyclohexylcarbamoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid (CID 162799489) is 2-[1-(cyclohexylcarbamoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(cyclohexylcarbamoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(cyclohexylcarbamoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid is Cn1c(CC2CN(C(=O)NC3CCCCC3)CCC2CC(=O)O)nc2ccccc21.
What is the InChIKey of 2-[1-(cyclohexylcarbamoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?
The InChIKey is XAQYWINYNGXPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-26-20-10-6-5-9-19(20)25-21(26)13-17-15-27(12-11-16(17)14-22(28)29)23(30)24-18-7-3-2-4-8-18/h5-6,9-10,16-18H,2-4,7-8,11-15H2,1H3,(H,24,30)(H,28,29).
What are the key properties of 2-[1-(cyclohexylcarbamoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?
2-[1-(cyclohexylcarbamoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid has a molecular weight of 412.53 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclohexylcarbamoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 162799489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).