2-[1-[5-(2-cyanophenyl)hexyl]-3-ethyl-2H-benzimidazol-2-yl]propanoic acid

C25H31N3O2 — CID 70004106

IUPAC2-[1-[5-(2-cyanophenyl)hexyl]-3-ethyl-2H-benzimidazol-2-yl]propanoic acid
SMILESCCN1c2ccccc2N(CCCCC(C)c2ccccc2C#N)C1C(C)C(=O)O
InChIInChI=1S/C25H31N3O2/c1-4-27-22-14-7-8-15-23(22)28(24(27)19(3)25(29)30)16-10-9-11-18(2)21-13-6-5-12-20(21)17-26/h5-8,12-15,18-19,24H,4,9-11,16H2,1-3H3,(H,29,30)
InChIKeyWPCGNVCTJSDYRJ-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.23
Rot. Bonds9

About 2-[1-[5-(2-cyanophenyl)hexyl]-3-ethyl-2H-benzimidazol-2-yl]propanoic acid

2-[1-[5-(2-cyanophenyl)hexyl]-3-ethyl-2H-benzimidazol-2-yl]propanoic acid (PubChem CID 70004106) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-[1-[5-(2-cyanophenyl)hexyl]-3-ethyl-2H-benzimidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[5-(2-cyanophenyl)hexyl]-3-ethyl-2H-benzimidazol-2-yl]propanoic acid
PubChem CID70004106
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name2-[1-[5-(2-cyanophenyl)hexyl]-3-ethyl-2H-benzimidazol-2-yl]propanoic acid
SMILESCCN1c2ccccc2N(CCCCC(C)c2ccccc2C#N)C1C(C)C(=O)O
InChIInChI=1S/C25H31N3O2/c1-4-27-22-14-7-8-15-23(22)28(24(27)19(3)25(29)30)16-10-9-11-18(2)21-13-6-5-12-20(21)17-26/h5-8,12-15,18-19,24H,4,9-11,16H2,1-3H3,(H,29,30)
InChIKeyWPCGNVCTJSDYRJ-UHFFFAOYSA-N
XLogP5.23
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(2-cyanophenyl)hexyl]-3-ethyl-2H-benzimidazol-2-yl]propanoic acid?
The IUPAC name of 2-[1-[5-(2-cyanophenyl)hexyl]-3-ethyl-2H-benzimidazol-2-yl]propanoic acid (CID 70004106) is 2-[1-[5-(2-cyanophenyl)hexyl]-3-ethyl-2H-benzimidazol-2-yl]propanoic acid.
What is the SMILES notation for 2-[1-[5-(2-cyanophenyl)hexyl]-3-ethyl-2H-benzimidazol-2-yl]propanoic acid?
The canonical SMILES for 2-[1-[5-(2-cyanophenyl)hexyl]-3-ethyl-2H-benzimidazol-2-yl]propanoic acid is CCN1c2ccccc2N(CCCCC(C)c2ccccc2C#N)C1C(C)C(=O)O.
What is the InChIKey of 2-[1-[5-(2-cyanophenyl)hexyl]-3-ethyl-2H-benzimidazol-2-yl]propanoic acid?
The InChIKey is WPCGNVCTJSDYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-4-27-22-14-7-8-15-23(22)28(24(27)19(3)25(29)30)16-10-9-11-18(2)21-13-6-5-12-20(21)17-26/h5-8,12-15,18-19,24H,4,9-11,16H2,1-3H3,(H,29,30).
What are the key properties of 2-[1-[5-(2-cyanophenyl)hexyl]-3-ethyl-2H-benzimidazol-2-yl]propanoic acid?
2-[1-[5-(2-cyanophenyl)hexyl]-3-ethyl-2H-benzimidazol-2-yl]propanoic acid has a molecular weight of 405.54 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(2-cyanophenyl)hexyl]-3-ethyl-2H-benzimidazol-2-yl]propanoic acid is sourced from PubChem (CID 70004106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).