3-[2-(4-chlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylic acid

C25H29ClN4O3 — CID 67012577

IUPAC3-[2-(4-chlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylic acid
SMILESCC(C)N1CCC(NC(=O)c2nc3cccc(C(=O)O)c3n2CCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H29ClN4O3/c1-16(2)29-13-11-19(12-14-29)27-24(31)23-28-21-5-3-4-20(25(32)33)22(21)30(23)15-10-17-6-8-18(26)9-7-17/h3-9,16,19H,10-15H2,1-2H3,(H,27,31)(H,32,33)
InChIKeyVCIMHDXLNJYZIW-UHFFFAOYSA-N
MW468.99 g/mol
LogP4.23
Rot. Bonds7

About 3-[2-(4-chlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylic acid

3-[2-(4-chlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylic acid (PubChem CID 67012577) has the molecular formula C25H29ClN4O3 and a molecular weight of 468.99 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylic acid
PubChem CID67012577
Molecular FormulaC25H29ClN4O3
Molecular Weight468.99 g/mol
Exact Mass468.19
IUPAC Name3-[2-(4-chlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylic acid
SMILESCC(C)N1CCC(NC(=O)c2nc3cccc(C(=O)O)c3n2CCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H29ClN4O3/c1-16(2)29-13-11-19(12-14-29)27-24(31)23-28-21-5-3-4-20(25(32)33)22(21)30(23)15-10-17-6-8-18(26)9-7-17/h3-9,16,19H,10-15H2,1-2H3,(H,27,31)(H,32,33)
InChIKeyVCIMHDXLNJYZIW-UHFFFAOYSA-N
XLogP4.23
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.99
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 3-[2-(4-chlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylic acid (CID 67012577) is 3-[2-(4-chlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[2-(4-chlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-[2-(4-chlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylic acid is CC(C)N1CCC(NC(=O)c2nc3cccc(C(=O)O)c3n2CCc2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[2-(4-chlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylic acid?
The InChIKey is VCIMHDXLNJYZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O3/c1-16(2)29-13-11-19(12-14-29)27-24(31)23-28-21-5-3-4-20(25(32)33)22(21)30(23)15-10-17-6-8-18(26)9-7-17/h3-9,16,19H,10-15H2,1-2H3,(H,27,31)(H,32,33).
What are the key properties of 3-[2-(4-chlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylic acid?
3-[2-(4-chlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylic acid has a molecular weight of 468.99 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 67012577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).