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

C23H24ClN3O3 — CID 162799595

IUPAC2-[1-(4-chlorobenzoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
SMILESCn1c(CC2CN(C(=O)c3ccc(Cl)cc3)CCC2CC(=O)O)nc2ccccc21
InChIInChI=1S/C23H24ClN3O3/c1-26-20-5-3-2-4-19(20)25-21(26)12-17-14-27(11-10-16(17)13-22(28)29)23(30)15-6-8-18(24)9-7-15/h2-9,16-17H,10-14H2,1H3,(H,28,29)
InChIKeyKEEPQBIQFRARMK-UHFFFAOYSA-N
MW425.92 g/mol
LogP4.02
Rot. Bonds5

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

2-[1-(4-chlorobenzoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid (PubChem CID 162799595) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-chlorobenzoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
PubChem CID162799595
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Name2-[1-(4-chlorobenzoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
SMILESCn1c(CC2CN(C(=O)c3ccc(Cl)cc3)CCC2CC(=O)O)nc2ccccc21
InChIInChI=1S/C23H24ClN3O3/c1-26-20-5-3-2-4-19(20)25-21(26)12-17-14-27(11-10-16(17)13-22(28)29)23(30)15-6-8-18(24)9-7-15/h2-9,16-17H,10-14H2,1H3,(H,28,29)
InChIKeyKEEPQBIQFRARMK-UHFFFAOYSA-N
XLogP4.02
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.02
H-Bond Donors ≤ 51
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-[1-(cyclohexylcarbamoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162799489
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-(4-chlorobenzoyl)piperidin-4-yl]acetic acid
CID 125418739
2-[3-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-yl]acetic acid
CID 162800085
2-[1-[(3-fluorophenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162877142
2-[3-(1H-benzimidazol-2-ylmethyl)-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid
CID 162799605
(4-chlorophenyl)-[1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 45226307
2-[1-(4-methoxybenzoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
CID 74576810
2-[(1-methylbenzimidazol-2-yl)methyl]cyclohexan-1-ol
CID 79750115
2-[1-benzoyl-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid
CID 74576720
1-(4-fluorobenzoyl)-N-[(1-methylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 55454693
[1-(difluoromethyl)benzimidazol-2-yl]methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 16625178

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorobenzoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(4-chlorobenzoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid (CID 162799595) is 2-[1-(4-chlorobenzoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(4-chlorobenzoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid is Cn1c(CC2CN(C(=O)c3ccc(Cl)cc3)CCC2CC(=O)O)nc2ccccc21.
What is the InChIKey of 2-[1-(4-chlorobenzoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?
The InChIKey is KEEPQBIQFRARMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c1-26-20-5-3-2-4-19(20)25-21(26)12-17-14-27(11-10-16(17)13-22(28)29)23(30)15-6-8-18(24)9-7-15/h2-9,16-17H,10-14H2,1H3,(H,28,29).
What are the key properties of 2-[1-(4-chlorobenzoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?
2-[1-(4-chlorobenzoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid has a molecular weight of 425.92 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorobenzoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 162799595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).