2-(1H-benzimidazol-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile

C21H21N3O — CID 3480917

IUPAC2-(1H-benzimidazol-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile
SMILESCC(C)CCOc1ccc(C=C(C#N)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H21N3O/c1-15(2)11-12-25-18-9-7-16(8-10-18)13-17(14-22)21-23-19-5-3-4-6-20(19)24-21/h3-10,13,15H,11-12H2,1-2H3,(H,23,24)
InChIKeyKERADBAPDPFHNC-UHFFFAOYSA-N
MW331.42 g/mol
LogP5.05
Rot. Bonds6

About 2-(1H-benzimidazol-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile (PubChem CID 3480917) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile
PubChem CID3480917
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name2-(1H-benzimidazol-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile
SMILESCC(C)CCOc1ccc(C=C(C#N)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H21N3O/c1-15(2)11-12-25-18-9-7-16(8-10-18)13-17(14-22)21-23-19-5-3-4-6-20(19)24-21/h3-10,13,15H,11-12H2,1-2H3,(H,23,24)
InChIKeyKERADBAPDPFHNC-UHFFFAOYSA-N
XLogP5.05
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.42
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenoxy]propanoic acid
CID 94132511
4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]benzonitrile
CID 3149504
2-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile
CID 2789977
(Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile
CID 74766132
2-(1H-benzimidazol-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enenitrile
CID 2858074
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-propan-2-yloxyphenyl)prop-2-enenitrile
CID 110538453
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enenitrile
CID 74766378
[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenyl] benzenesulfonate
CID 126072028
(E)-2-(1H-benzimidazol-2-yl)-3-(2-butoxyphenyl)prop-2-enenitrile
CID 5291806
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 86775933
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile
CID 139178887
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile;ethanol
CID 139178886

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile (CID 3480917) is 2-(1H-benzimidazol-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile is CC(C)CCOc1ccc(C=C(C#N)c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile?
The InChIKey is KERADBAPDPFHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c1-15(2)11-12-25-18-9-7-16(8-10-18)13-17(14-22)21-23-19-5-3-4-6-20(19)24-21/h3-10,13,15H,11-12H2,1-2H3,(H,23,24).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile?
2-(1H-benzimidazol-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile has a molecular weight of 331.42 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 3480917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).