3-(2-aminobenzimidazol-1-yl)-4-ethylhex-3-enenitrile

C15H18N4 — CID 10491177

IUPAC3-(2-aminobenzimidazol-1-yl)-4-ethylhex-3-enenitrile
SMILESCCC(CC)=C(CC#N)n1c(N)nc2ccccc21
InChIInChI=1S/C15H18N4/c1-3-11(4-2)13(9-10-16)19-14-8-6-5-7-12(14)18-15(19)17/h5-8H,3-4,9H2,1-2H3,(H2,17,18)
InChIKeyXITTVSGKMBAWTL-UHFFFAOYSA-N
MW254.34 g/mol
LogP3.56
Rot. Bonds4

About 3-(2-aminobenzimidazol-1-yl)-4-ethylhex-3-enenitrile

3-(2-aminobenzimidazol-1-yl)-4-ethylhex-3-enenitrile (PubChem CID 10491177) has the molecular formula C15H18N4 and a molecular weight of 254.34 g/mol. Its IUPAC name is 3-(2-aminobenzimidazol-1-yl)-4-ethylhex-3-enenitrile.

Molecular Properties

Compound Name3-(2-aminobenzimidazol-1-yl)-4-ethylhex-3-enenitrile
PubChem CID10491177
Molecular FormulaC15H18N4
Molecular Weight254.34 g/mol
Exact Mass254.15
IUPAC Name3-(2-aminobenzimidazol-1-yl)-4-ethylhex-3-enenitrile
SMILESCCC(CC)=C(CC#N)n1c(N)nc2ccccc21
InChIInChI=1S/C15H18N4/c1-3-11(4-2)13(9-10-16)19-14-8-6-5-7-12(14)18-15(19)17/h5-8H,3-4,9H2,1-2H3,(H2,17,18)
InChIKeyXITTVSGKMBAWTL-UHFFFAOYSA-N
XLogP3.56
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-ethylbenzimidazole-1-carboxamide
CID 12526522
2-aminobenzimidazole-1-carboxylic acid
CID 20537592
1-(2-aminobenzimidazol-1-yl)-2,2-dimethylpropan-1-one
CID 87845510
4-(2-aminobenzimidazol-1-yl)-4-oxobutanoic acid
CID 96582906
(2-aminobenzimidazol-1-yl)-(4-chlorophenyl)methanone
CID 1088433
1-methoxybenzimidazol-2-amine
CID 21390437
1-(pyrrolidine-1-carboximidoyl)benzimidazol-2-amine
CID 12999121
1-(2-aminobenzimidazol-1-yl)hexa-2,4-dien-1-one
CID 54137227
2-amino-N-(1H-benzimidazol-2-yl)benzimidazole-1-carboxamide
CID 159257765
2-[1-(2-hydroxybutyl)benzimidazol-2-yl]acetonitrile
CID 63638431
N-[2-(2-aminobenzimidazol-1-yl)ethyl]propanamide
CID 91520184
2-[1-(2-chloroacetyl)benzimidazol-2-yl]acetonitrile
CID 603560

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminobenzimidazol-1-yl)-4-ethylhex-3-enenitrile?
The IUPAC name of 3-(2-aminobenzimidazol-1-yl)-4-ethylhex-3-enenitrile (CID 10491177) is 3-(2-aminobenzimidazol-1-yl)-4-ethylhex-3-enenitrile.
What is the SMILES notation for 3-(2-aminobenzimidazol-1-yl)-4-ethylhex-3-enenitrile?
The canonical SMILES for 3-(2-aminobenzimidazol-1-yl)-4-ethylhex-3-enenitrile is CCC(CC)=C(CC#N)n1c(N)nc2ccccc21.
What is the InChIKey of 3-(2-aminobenzimidazol-1-yl)-4-ethylhex-3-enenitrile?
The InChIKey is XITTVSGKMBAWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4/c1-3-11(4-2)13(9-10-16)19-14-8-6-5-7-12(14)18-15(19)17/h5-8H,3-4,9H2,1-2H3,(H2,17,18).
What are the key properties of 3-(2-aminobenzimidazol-1-yl)-4-ethylhex-3-enenitrile?
3-(2-aminobenzimidazol-1-yl)-4-ethylhex-3-enenitrile has a molecular weight of 254.34 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminobenzimidazol-1-yl)-4-ethylhex-3-enenitrile is sourced from PubChem (CID 10491177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).