(Z)-2-(1-methylbenzimidazol-2-yl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile

C21H21N3O — CID 110537054

IUPAC(Z)-2-(1-methylbenzimidazol-2-yl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile
SMILESCC(C)COc1ccc(/C=C(/C#N)c2nc3ccccc3n2C)cc1
InChIInChI=1S/C21H21N3O/c1-15(2)14-25-18-10-8-16(9-11-18)12-17(13-22)21-23-19-6-4-5-7-20(19)24(21)3/h4-12,15H,14H2,1-3H3/b17-12-
InChIKeySIGRNLAQNSYQKD-ATVHPVEESA-N
MW331.42 g/mol
LogP4.67
Rot. Bonds5

About (Z)-2-(1-methylbenzimidazol-2-yl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile

(Z)-2-(1-methylbenzimidazol-2-yl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile (PubChem CID 110537054) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is (Z)-2-(1-methylbenzimidazol-2-yl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1-methylbenzimidazol-2-yl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile
PubChem CID110537054
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name(Z)-2-(1-methylbenzimidazol-2-yl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile
SMILESCC(C)COc1ccc(/C=C(/C#N)c2nc3ccccc3n2C)cc1
InChIInChI=1S/C21H21N3O/c1-15(2)14-25-18-10-8-16(9-11-18)12-17(13-22)21-23-19-6-4-5-7-20(19)24(21)3/h4-12,15H,14H2,1-3H3/b17-12-
InChIKeySIGRNLAQNSYQKD-ATVHPVEESA-N
XLogP4.67
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(1-methylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile
CID 18291334
(Z)-2-(1-methylbenzimidazol-2-yl)-3-[2-(2-methylpropoxy)phenyl]prop-2-enenitrile
CID 110537048
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 20833664
3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 2793029
(E)-3-(3,4-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 18292390
(E)-3-(3,4-difluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 18075319
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile
CID 110534756
(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 20834718
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enenitrile
CID 92972808
(E)-2-(1-methylbenzimidazol-2-yl)-3-thiophen-3-ylprop-2-enenitrile
CID 7481221
(Z)-2-(1-ethylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile
CID 110535164
(Z)-3-(3-bromo-4-propoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 110532716

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1-methylbenzimidazol-2-yl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-2-(1-methylbenzimidazol-2-yl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile (CID 110537054) is (Z)-2-(1-methylbenzimidazol-2-yl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1-methylbenzimidazol-2-yl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1-methylbenzimidazol-2-yl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile is CC(C)COc1ccc(/C=C(/C#N)c2nc3ccccc3n2C)cc1.
What is the InChIKey of (Z)-2-(1-methylbenzimidazol-2-yl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile?
The InChIKey is SIGRNLAQNSYQKD-ATVHPVEESA-N. The full InChI is InChI=1S/C21H21N3O/c1-15(2)14-25-18-10-8-16(9-11-18)12-17(13-22)21-23-19-6-4-5-7-20(19)24(21)3/h4-12,15H,14H2,1-3H3/b17-12-.
What are the key properties of (Z)-2-(1-methylbenzimidazol-2-yl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile?
(Z)-2-(1-methylbenzimidazol-2-yl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile has a molecular weight of 331.42 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1-methylbenzimidazol-2-yl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 110537054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).