(E)-2-(1H-benzimidazol-2-yl)-3-(2-butoxyphenyl)prop-2-enenitrile

C20H19N3O — CID 5291806

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-(2-butoxyphenyl)prop-2-enenitrile
SMILESCCCCOc1ccccc1/C=C(\C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H19N3O/c1-2-3-12-24-19-11-7-4-8-15(19)13-16(14-21)20-22-17-9-5-6-10-18(17)23-20/h4-11,13H,2-3,12H2,1H3,(H,22,23)/b16-13+
InChIKeyPGPWUGSOVHJLIQ-DTQAZKPQSA-N
MW317.39 g/mol
LogP4.81
Rot. Bonds6

About (E)-2-(1H-benzimidazol-2-yl)-3-(2-butoxyphenyl)prop-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-3-(2-butoxyphenyl)prop-2-enenitrile (PubChem CID 5291806) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-(2-butoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-(2-butoxyphenyl)prop-2-enenitrile
PubChem CID5291806
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-(2-butoxyphenyl)prop-2-enenitrile
SMILESCCCCOc1ccccc1/C=C(\C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H19N3O/c1-2-3-12-24-19-11-7-4-8-15(19)13-16(14-21)20-22-17-9-5-6-10-18(17)23-20/h4-11,13H,2-3,12H2,1H3,(H,22,23)/b16-13+
InChIKeyPGPWUGSOVHJLIQ-DTQAZKPQSA-N
XLogP4.81
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-2-(1H-benzimidazol-2-yl)-3-(2-butoxyphenyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile
CID 74766132
(Z)-2-(1H-benzimidazol-2-yl)-3-[2-butoxy-4-(diethylamino)phenyl]prop-2-enenitrile
CID 18527077
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enenitrile
CID 74766378
(E)-2-(1H-benzimidazol-2-yl)-3-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile
CID 39974002
(E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enenitrile
CID 50870506
2-(1H-benzimidazol-2-yl)-3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enenitrile
CID 2966921
2-(6-methyl-1H-benzimidazol-2-yl)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 4661969
4-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-5-methoxyphenoxy]butanenitrile
CID 71950514
2-(1H-benzimidazol-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile
CID 3480917
2-(1H-benzimidazol-2-yl)-3-[4-(diethylamino)-2-propan-2-yloxyphenyl]prop-2-enenitrile
CID 2850763
(E)-2-(1H-benzimidazol-2-yl)-3-ethoxyprop-2-enenitrile
CID 66489792
(Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-diethoxy-5-nitrophenyl)prop-2-enenitrile
CID 110533873

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(2-butoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(2-butoxyphenyl)prop-2-enenitrile (CID 5291806) is (E)-2-(1H-benzimidazol-2-yl)-3-(2-butoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-(2-butoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-(2-butoxyphenyl)prop-2-enenitrile is CCCCOc1ccccc1/C=C(\C#N)c1nc2ccccc2[nH]1.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-(2-butoxyphenyl)prop-2-enenitrile?
The InChIKey is PGPWUGSOVHJLIQ-DTQAZKPQSA-N. The full InChI is InChI=1S/C20H19N3O/c1-2-3-12-24-19-11-7-4-8-15(19)13-16(14-21)20-22-17-9-5-6-10-18(17)23-20/h4-11,13H,2-3,12H2,1H3,(H,22,23)/b16-13+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-(2-butoxyphenyl)prop-2-enenitrile?
(E)-2-(1H-benzimidazol-2-yl)-3-(2-butoxyphenyl)prop-2-enenitrile has a molecular weight of 317.39 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-(2-butoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 5291806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).