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

C21H21N3O — CID 110537048

IUPAC(Z)-2-(1-methylbenzimidazol-2-yl)-3-[2-(2-methylpropoxy)phenyl]prop-2-enenitrile
SMILESCC(C)COc1ccccc1/C=C(/C#N)c1nc2ccccc2n1C
InChIInChI=1S/C21H21N3O/c1-15(2)14-25-20-11-7-4-8-16(20)12-17(13-22)21-23-18-9-5-6-10-19(18)24(21)3/h4-12,15H,14H2,1-3H3/b17-12-
InChIKeyPTCGWNZHOQWSFL-ATVHPVEESA-N
MW331.42 g/mol
LogP4.67
Rot. Bonds5

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

(Z)-2-(1-methylbenzimidazol-2-yl)-3-[2-(2-methylpropoxy)phenyl]prop-2-enenitrile (PubChem CID 110537048) 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-[2-(2-methylpropoxy)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1-methylbenzimidazol-2-yl)-3-[2-(2-methylpropoxy)phenyl]prop-2-enenitrile
PubChem CID110537048
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name(Z)-2-(1-methylbenzimidazol-2-yl)-3-[2-(2-methylpropoxy)phenyl]prop-2-enenitrile
SMILESCC(C)COc1ccccc1/C=C(/C#N)c1nc2ccccc2n1C
InChIInChI=1S/C21H21N3O/c1-15(2)14-25-20-11-7-4-8-16(20)12-17(13-22)21-23-18-9-5-6-10-19(18)24(21)3/h4-12,15H,14H2,1-3H3/b17-12-
InChIKeyPTCGWNZHOQWSFL-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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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1-methylbenzimidazol-2-yl)-3-[2-(2-methylpropoxy)phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-2-(1-methylbenzimidazol-2-yl)-3-[2-(2-methylpropoxy)phenyl]prop-2-enenitrile (CID 110537048) is (Z)-2-(1-methylbenzimidazol-2-yl)-3-[2-(2-methylpropoxy)phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1-methylbenzimidazol-2-yl)-3-[2-(2-methylpropoxy)phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1-methylbenzimidazol-2-yl)-3-[2-(2-methylpropoxy)phenyl]prop-2-enenitrile is CC(C)COc1ccccc1/C=C(/C#N)c1nc2ccccc2n1C.
What is the InChIKey of (Z)-2-(1-methylbenzimidazol-2-yl)-3-[2-(2-methylpropoxy)phenyl]prop-2-enenitrile?
The InChIKey is PTCGWNZHOQWSFL-ATVHPVEESA-N. The full InChI is InChI=1S/C21H21N3O/c1-15(2)14-25-20-11-7-4-8-16(20)12-17(13-22)21-23-18-9-5-6-10-19(18)24(21)3/h4-12,15H,14H2,1-3H3/b17-12-.
What are the key properties of (Z)-2-(1-methylbenzimidazol-2-yl)-3-[2-(2-methylpropoxy)phenyl]prop-2-enenitrile?
(Z)-2-(1-methylbenzimidazol-2-yl)-3-[2-(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-[2-(2-methylpropoxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 110537048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).