3-(4-tert-butylphenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

C21H21N3O — CID 3286676

IUPAC3-(4-tert-butylphenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCn1c(C(C#N)=C(O)c2ccc(C(C)(C)C)cc2)nc2ccccc21
InChIInChI=1S/C21H21N3O/c1-21(2,3)15-11-9-14(10-12-15)19(25)16(13-22)20-23-17-7-5-6-8-18(17)24(20)4/h5-12,25H,1-4H3
InChIKeyBQTGZPNHZMTPIU-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.82
Rot. Bonds2

About 3-(4-tert-butylphenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

3-(4-tert-butylphenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (PubChem CID 3286676) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
PubChem CID3286676
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name3-(4-tert-butylphenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCn1c(C(C#N)=C(O)c2ccc(C(C)(C)C)cc2)nc2ccccc21
InChIInChI=1S/C21H21N3O/c1-21(2,3)15-11-9-14(10-12-15)19(25)16(13-22)20-23-17-7-5-6-8-18(17)24(20)4/h5-12,25H,1-4H3
InChIKeyBQTGZPNHZMTPIU-UHFFFAOYSA-N
XLogP4.82
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 3-(4-tert-butylphenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-phenylphenyl)prop-2-enenitrile
CID 135521654
(Z)-3-(4-fluorophenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 135521703
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile perchlorate
CID 135883660
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enenitrile
CID 135432528
(E)-3-(1-benzylpyridin-1-ium-4-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 135575797
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enenitrile
CID 135401595
3-methyl-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 4181267
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 2873155
4-bromo-4,4-difluoro-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 4702453
3-hydroxy-4-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enenitrile
CID 5051221
3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enenitrile
CID 3449525
3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 136910577

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of 3-(4-tert-butylphenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (CID 3286676) is 3-(4-tert-butylphenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-tert-butylphenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-(4-tert-butylphenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is Cn1c(C(C#N)=C(O)c2ccc(C(C)(C)C)cc2)nc2ccccc21.
What is the InChIKey of 3-(4-tert-butylphenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is BQTGZPNHZMTPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c1-21(2,3)15-11-9-14(10-12-15)19(25)16(13-22)20-23-17-7-5-6-8-18(17)24(20)4/h5-12,25H,1-4H3.
What are the key properties of 3-(4-tert-butylphenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
3-(4-tert-butylphenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 331.42 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 3286676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).