2-(1-benzylbenzimidazol-2-yl)-3-(furan-2-yl)-3-oxopropanenitrile

C21H15N3O2 — CID 4963176

IUPAC2-(1-benzylbenzimidazol-2-yl)-3-(furan-2-yl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccco1)c1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C21H15N3O2/c22-13-16(20(25)19-11-6-12-26-19)21-23-17-9-4-5-10-18(17)24(21)14-15-7-2-1-3-8-15/h1-12,16H,14H2
InChIKeyQWPBLSCPQFHXOG-UHFFFAOYSA-N
MW341.37 g/mol
LogP4.17
Rot. Bonds5

About 2-(1-benzylbenzimidazol-2-yl)-3-(furan-2-yl)-3-oxopropanenitrile

2-(1-benzylbenzimidazol-2-yl)-3-(furan-2-yl)-3-oxopropanenitrile (PubChem CID 4963176) has the molecular formula C21H15N3O2 and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-(1-benzylbenzimidazol-2-yl)-3-(furan-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(1-benzylbenzimidazol-2-yl)-3-(furan-2-yl)-3-oxopropanenitrile
PubChem CID4963176
Molecular FormulaC21H15N3O2
Molecular Weight341.37 g/mol
Exact Mass341.12
IUPAC Name2-(1-benzylbenzimidazol-2-yl)-3-(furan-2-yl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccco1)c1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C21H15N3O2/c22-13-16(20(25)19-11-6-12-26-19)21-23-17-9-4-5-10-18(17)24(21)14-15-7-2-1-3-8-15/h1-12,16H,14H2
InChIKeyQWPBLSCPQFHXOG-UHFFFAOYSA-N
XLogP4.17
TPSA71.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-3-methylsulfanylpropyl]furan-2-carboxamide
CID 7007538
(2R)-2-(1H-benzimidazol-2-yl)-3-(furan-2-yl)-3-oxopropanenitrile
CID 6928339
N-[(1S)-1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide
CID 42100737
(1S)-1-(1-benzylbenzimidazol-2-yl)ethanol
CID 764782
2-(1-methylbenzimidazol-2-yl)-3-(3-methylfuran-2-yl)-3-oxopropanenitrile
CID 78869257
1-benzyl-2-[1-(1-benzylbenzimidazol-2-yl)ethyl]benzimidazole
CID 141183373
N-[1-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide
CID 16619696
N-[(1R)-1-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide
CID 42100742
N-[1-[1-(naphthalen-2-ylmethyl)benzimidazol-2-yl]ethyl]furan-2-carboxamide
CID 16973496
(2S)-3-(furan-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 2321213
1-benzylbenzimidazole-2-carbonitrile
CID 15363638
N-[(1S)-1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide
CID 7007875

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylbenzimidazol-2-yl)-3-(furan-2-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(1-benzylbenzimidazol-2-yl)-3-(furan-2-yl)-3-oxopropanenitrile (CID 4963176) is 2-(1-benzylbenzimidazol-2-yl)-3-(furan-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(1-benzylbenzimidazol-2-yl)-3-(furan-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(1-benzylbenzimidazol-2-yl)-3-(furan-2-yl)-3-oxopropanenitrile is N#CC(C(=O)c1ccco1)c1nc2ccccc2n1Cc1ccccc1.
What is the InChIKey of 2-(1-benzylbenzimidazol-2-yl)-3-(furan-2-yl)-3-oxopropanenitrile?
The InChIKey is QWPBLSCPQFHXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2/c22-13-16(20(25)19-11-6-12-26-19)21-23-17-9-4-5-10-18(17)24(21)14-15-7-2-1-3-8-15/h1-12,16H,14H2.
What are the key properties of 2-(1-benzylbenzimidazol-2-yl)-3-(furan-2-yl)-3-oxopropanenitrile?
2-(1-benzylbenzimidazol-2-yl)-3-(furan-2-yl)-3-oxopropanenitrile has a molecular weight of 341.37 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylbenzimidazol-2-yl)-3-(furan-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 4963176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).