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

C21H20N4 — CID 78785860

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(N2CCCCC2)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H20N4/c22-15-17(21-23-19-6-2-3-7-20(19)24-21)14-16-8-10-18(11-9-16)25-12-4-1-5-13-25/h2-3,6-11,14H,1,4-5,12-13H2,(H,23,24)/b17-14-
InChIKeyALJUOQULICPSMT-VKAVYKQESA-N
MW328.42 g/mol
LogP4.62
Rot. Bonds3

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

(Z)-2-(1H-benzimidazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile (PubChem CID 78785860) has the molecular formula C21H20N4 and a molecular weight of 328.42 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
PubChem CID78785860
Molecular FormulaC21H20N4
Molecular Weight328.42 g/mol
Exact Mass328.17
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(N2CCCCC2)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H20N4/c22-15-17(21-23-19-6-2-3-7-20(19)24-21)14-16-8-10-18(11-9-16)25-12-4-1-5-13-25/h2-3,6-11,14H,1,4-5,12-13H2,(H,23,24)/b17-14-
InChIKeyALJUOQULICPSMT-VKAVYKQESA-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

4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]benzonitrile
CID 3149504
(E)-2-(1H-benzimidazol-2-yl)-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enenitrile
CID 6002782
3-(1H-benzimidazol-2-yl)-2-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 2841369
2-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile
CID 2789977
(E)-2-(1H-benzimidazol-2-yl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 6010230
2-(1H-benzimidazol-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enenitrile
CID 2858074
2-(1H-benzimidazol-2-yl)-3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 3410416
2-(1H-benzimidazol-2-yl)-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile
CID 3444897
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile
CID 139178887
(E)-2-phenyl-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 21234790
2-(1H-benzimidazol-2-yl)-3-quinoxalin-6-ylprop-2-enenitrile
CID 4897168
2-(1H-benzimidazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
CID 3149509

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile (CID 78785860) is (Z)-2-(1H-benzimidazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile is N#C/C(=C/c1ccc(N2CCCCC2)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile?
The InChIKey is ALJUOQULICPSMT-VKAVYKQESA-N. The full InChI is InChI=1S/C21H20N4/c22-15-17(21-23-19-6-2-3-7-20(19)24-21)14-16-8-10-18(11-9-16)25-12-4-1-5-13-25/h2-3,6-11,14H,1,4-5,12-13H2,(H,23,24)/b17-14-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-3-(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 (Z)-2-(1H-benzimidazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile is sourced from PubChem (CID 78785860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).