3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-3-ethylpentanoic acid

C22H25ClN2O2 — CID 14953080

IUPAC3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-3-ethylpentanoic acid
SMILESCCC(CC)(CC(=O)O)Cc1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN2O2/c1-3-22(4-2,14-21(26)27)13-20-24-18-7-5-6-8-19(18)25(20)15-16-9-11-17(23)12-10-16/h5-12H,3-4,13-15H2,1-2H3,(H,26,27)
InChIKeyUILMIVAJXMGTOK-UHFFFAOYSA-N
MW384.91 g/mol
LogP5.56
Rot. Bonds8

About 3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-3-ethylpentanoic acid

3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-3-ethylpentanoic acid (PubChem CID 14953080) has the molecular formula C22H25ClN2O2 and a molecular weight of 384.91 g/mol. Its IUPAC name is 3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-3-ethylpentanoic acid.

Molecular Properties

Compound Name3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-3-ethylpentanoic acid
PubChem CID14953080
Molecular FormulaC22H25ClN2O2
Molecular Weight384.91 g/mol
Exact Mass384.16
IUPAC Name3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-3-ethylpentanoic acid
SMILESCCC(CC)(CC(=O)O)Cc1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN2O2/c1-3-22(4-2,14-21(26)27)13-20-24-18-7-5-6-8-19(18)25(20)15-16-9-11-17(23)12-10-16/h5-12H,3-4,13-15H2,1-2H3,(H,26,27)
InChIKeyUILMIVAJXMGTOK-UHFFFAOYSA-N
XLogP5.56
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.91
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-chlorophenyl)methyl]-2-(2-phenylethyl)benzimidazole
CID 18878939
1-[(4-chlorophenyl)methyl]-2-pentylbenzimidazole
CID 4627166
1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;undecanoic acid
CID 656650
4-[(2-butylbenzimidazol-1-yl)methyl]benzoic acid
CID 14987298
4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanenitrile
CID 14953117
3-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]propan-1-ol
CID 3155712
1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;octanedioic acid
CID 155011240
N-[(1-benzylbenzimidazol-2-yl)methyl]-4-chlorobenzamide
CID 3820061
N-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]acetamide
CID 867624
N-[(1R)-1-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]ethyl]propanamide
CID 7214248
2-chloro-N-[3-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]propyl]benzamide
CID 16982697
1-[(4-chlorophenyl)methyl]-2-[(4-chlorophenyl)sulfanylmethyl]benzimidazole
CID 18878253

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-3-ethylpentanoic acid?
The IUPAC name of 3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-3-ethylpentanoic acid (CID 14953080) is 3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-3-ethylpentanoic acid.
What is the SMILES notation for 3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-3-ethylpentanoic acid?
The canonical SMILES for 3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-3-ethylpentanoic acid is CCC(CC)(CC(=O)O)Cc1nc2ccccc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-3-ethylpentanoic acid?
The InChIKey is UILMIVAJXMGTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O2/c1-3-22(4-2,14-21(26)27)13-20-24-18-7-5-6-8-19(18)25(20)15-16-9-11-17(23)12-10-16/h5-12H,3-4,13-15H2,1-2H3,(H,26,27).
What are the key properties of 3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-3-ethylpentanoic acid?
3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-3-ethylpentanoic acid has a molecular weight of 384.91 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-3-ethylpentanoic acid is sourced from PubChem (CID 14953080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).