2-(2-decyl-5-ethyl-1H-imidazol-4-yl)propanenitrile

C18H31N3 — CID 139791027

IUPAC2-(2-decyl-5-ethyl-1H-imidazol-4-yl)propanenitrile
SMILESCCCCCCCCCCc1nc(C(C)C#N)c(CC)[nH]1
InChIInChI=1S/C18H31N3/c1-4-6-7-8-9-10-11-12-13-17-20-16(5-2)18(21-17)15(3)14-19/h15H,4-13H2,1-3H3,(H,20,21)
InChIKeyKQUWGBRWJCDPPE-UHFFFAOYSA-N
MW289.47 g/mol
LogP5.28
Rot. Bonds11

About 2-(2-decyl-5-ethyl-1H-imidazol-4-yl)propanenitrile

2-(2-decyl-5-ethyl-1H-imidazol-4-yl)propanenitrile (PubChem CID 139791027) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is 2-(2-decyl-5-ethyl-1H-imidazol-4-yl)propanenitrile.

Molecular Properties

Compound Name2-(2-decyl-5-ethyl-1H-imidazol-4-yl)propanenitrile
PubChem CID139791027
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC Name2-(2-decyl-5-ethyl-1H-imidazol-4-yl)propanenitrile
SMILESCCCCCCCCCCc1nc(C(C)C#N)c(CC)[nH]1
InChIInChI=1S/C18H31N3/c1-4-6-7-8-9-10-11-12-13-17-20-16(5-2)18(21-17)15(3)14-19/h15H,4-13H2,1-3H3,(H,20,21)
InChIKeyKQUWGBRWJCDPPE-UHFFFAOYSA-N
XLogP5.28
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.47
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-heptyl-5-methyl-1H-imidazol-4-yl)propanenitrile
CID 139791034
2-(2-undecyl-1H-imidazol-5-yl)propanenitrile
CID 161351780
1-(2-decyl-5-methyl-1H-imidazol-4-yl)ethanamine
CID 141279063
2-pentyl-1H-imidazole-4,5-dicarbonitrile
CID 66953159
1-(5-methyl-2-nonyl-1H-imidazol-4-yl)propan-1-amine
CID 141279115
1-(5-methyl-2-undecyl-1H-imidazol-4-yl)propan-1-amine
CID 141279090
4-chloro-5-methyl-2-tetradecyl-1H-imidazole
CID 163997972
2-(2-ethyl-5-methyl-1H-imidazol-4-yl)propanenitrile;1H-pyrrole
CID 160690132
5-methyl-2-octyl-1H-imidazole;hydrate
CID 172776370
2-heptyl-3H-benzimidazole-5-carbonitrile
CID 79004327
(5-ethyl-4-propan-2-yl-1H-imidazol-2-yl)methanol
CID 105433907
4-bromo-5-methyl-2-tetradecyl-1H-imidazole
CID 101319947

Frequently Asked Questions

What is the IUPAC name of 2-(2-decyl-5-ethyl-1H-imidazol-4-yl)propanenitrile?
The IUPAC name of 2-(2-decyl-5-ethyl-1H-imidazol-4-yl)propanenitrile (CID 139791027) is 2-(2-decyl-5-ethyl-1H-imidazol-4-yl)propanenitrile.
What is the SMILES notation for 2-(2-decyl-5-ethyl-1H-imidazol-4-yl)propanenitrile?
The canonical SMILES for 2-(2-decyl-5-ethyl-1H-imidazol-4-yl)propanenitrile is CCCCCCCCCCc1nc(C(C)C#N)c(CC)[nH]1.
What is the InChIKey of 2-(2-decyl-5-ethyl-1H-imidazol-4-yl)propanenitrile?
The InChIKey is KQUWGBRWJCDPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3/c1-4-6-7-8-9-10-11-12-13-17-20-16(5-2)18(21-17)15(3)14-19/h15H,4-13H2,1-3H3,(H,20,21).
What are the key properties of 2-(2-decyl-5-ethyl-1H-imidazol-4-yl)propanenitrile?
2-(2-decyl-5-ethyl-1H-imidazol-4-yl)propanenitrile has a molecular weight of 289.47 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-decyl-5-ethyl-1H-imidazol-4-yl)propanenitrile is sourced from PubChem (CID 139791027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).