3-(1H-benzimidazol-2-yl)-2-(4-piperidin-1-ylphenyl)prop-2-enenitrile

C21H20N4 — CID 2841369

IUPAC3-(1H-benzimidazol-2-yl)-2-(4-piperidin-1-ylphenyl)prop-2-enenitrile
SMILESN#CC(=Cc1nc2ccccc2[nH]1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C21H20N4/c22-15-17(14-21-23-19-6-2-3-7-20(19)24-21)16-8-10-18(11-9-16)25-12-4-1-5-13-25/h2-3,6-11,14H,1,4-5,12-13H2,(H,23,24)
InChIKeyKGRCURHJPUJDHG-UHFFFAOYSA-N
MW328.42 g/mol
LogP4.62
Rot. Bonds3

About 3-(1H-benzimidazol-2-yl)-2-(4-piperidin-1-ylphenyl)prop-2-enenitrile

3-(1H-benzimidazol-2-yl)-2-(4-piperidin-1-ylphenyl)prop-2-enenitrile (PubChem CID 2841369) has the molecular formula C21H20N4 and a molecular weight of 328.42 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-2-(4-piperidin-1-ylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-2-(4-piperidin-1-ylphenyl)prop-2-enenitrile
PubChem CID2841369
Molecular FormulaC21H20N4
Molecular Weight328.42 g/mol
Exact Mass328.17
IUPAC Name3-(1H-benzimidazol-2-yl)-2-(4-piperidin-1-ylphenyl)prop-2-enenitrile
SMILESN#CC(=Cc1nc2ccccc2[nH]1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C21H20N4/c22-15-17(14-21-23-19-6-2-3-7-20(19)24-21)16-8-10-18(11-9-16)25-12-4-1-5-13-25/h2-3,6-11,14H,1,4-5,12-13H2,(H,23,24)
InChIKeyKGRCURHJPUJDHG-UHFFFAOYSA-N
XLogP4.62
TPSA55.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(1H-benzimidazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 78785860
(E)-2-phenyl-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 21234790
(E)-2-(1H-benzimidazol-2-yl)-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enenitrile
CID 6002782
(E)-2-(4-fluorophenyl)-3-(2-fluoro-4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 2222042
(Z)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile
CID 1277041
3-(2-methyl-4-piperidin-1-ylphenyl)-2-naphthalen-2-ylprop-2-enenitrile
CID 5095678
3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile
CID 3156653
2-(1H-benzimidazol-2-yl)-3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 3410416
(E)-2-(1H-benzimidazol-2-yl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 6010230
4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]benzoic acid
CID 18425264
(Z)-2-(4-nitrophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 977304
3-(4-morpholin-4-ylphenyl)-2-phenylprop-2-enenitrile
CID 892246

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-2-(4-piperidin-1-ylphenyl)prop-2-enenitrile?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-2-(4-piperidin-1-ylphenyl)prop-2-enenitrile (CID 2841369) is 3-(1H-benzimidazol-2-yl)-2-(4-piperidin-1-ylphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-2-(4-piperidin-1-ylphenyl)prop-2-enenitrile?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-2-(4-piperidin-1-ylphenyl)prop-2-enenitrile is N#CC(=Cc1nc2ccccc2[nH]1)c1ccc(N2CCCCC2)cc1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-2-(4-piperidin-1-ylphenyl)prop-2-enenitrile?
The InChIKey is KGRCURHJPUJDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4/c22-15-17(14-21-23-19-6-2-3-7-20(19)24-21)16-8-10-18(11-9-16)25-12-4-1-5-13-25/h2-3,6-11,14H,1,4-5,12-13H2,(H,23,24).
What are the key properties of 3-(1H-benzimidazol-2-yl)-2-(4-piperidin-1-ylphenyl)prop-2-enenitrile?
3-(1H-benzimidazol-2-yl)-2-(4-piperidin-1-ylphenyl)prop-2-enenitrile has a molecular weight of 328.42 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-2-(4-piperidin-1-ylphenyl)prop-2-enenitrile is sourced from PubChem (CID 2841369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).