2-butyl-3-[(4-methylphenyl)methyl]imidazole-4-carbaldehyde

C16H20N2O — CID 143948337

IUPAC2-butyl-3-[(4-methylphenyl)methyl]imidazole-4-carbaldehyde
SMILESCCCCc1ncc(C=O)n1Cc1ccc(C)cc1
InChIInChI=1S/C16H20N2O/c1-3-4-5-16-17-10-15(12-19)18(16)11-14-8-6-13(2)7-9-14/h6-10,12H,3-5,11H2,1-2H3
InChIKeyIXAHMBLPQPIMIR-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.39
Rot. Bonds6

About 2-butyl-3-[(4-methylphenyl)methyl]imidazole-4-carbaldehyde

2-butyl-3-[(4-methylphenyl)methyl]imidazole-4-carbaldehyde (PubChem CID 143948337) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-butyl-3-[(4-methylphenyl)methyl]imidazole-4-carbaldehyde.

Molecular Properties

Compound Name2-butyl-3-[(4-methylphenyl)methyl]imidazole-4-carbaldehyde
PubChem CID143948337
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name2-butyl-3-[(4-methylphenyl)methyl]imidazole-4-carbaldehyde
SMILESCCCCc1ncc(C=O)n1Cc1ccc(C)cc1
InChIInChI=1S/C16H20N2O/c1-3-4-5-16-17-10-15(12-19)18(16)11-14-8-6-13(2)7-9-14/h6-10,12H,3-5,11H2,1-2H3
InChIKeyIXAHMBLPQPIMIR-UHFFFAOYSA-N
XLogP3.39
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-3-[(2-chloro-6-fluorophenyl)methyl]imidazole-4-carbaldehyde
CID 19936763
methyl 2-[4-[(5-formyl-2-propylimidazol-1-yl)methyl]phenyl]benzoate
CID 11035827
ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]-3-chlorobenzoate
CID 19936789
3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid;ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate
CID 86746551
methyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]-3-chlorobenzoate
CID 19919877
(E)-3-[2-butyl-3-[(4-phenylphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid
CID 67849210
4-[[2-butyl-5-[(Z)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid
CID 10342301
(E)-2-benzyl-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]prop-2-enoic acid
CID 67849095
3-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]prop-2-enoic acid
CID 54422380
2-butyl-5-chloro-1-[(4-chlorophenyl)methyl]imidazole-4-carbaldehyde
CID 122477083
4-[[2-butyl-5-[(2,5-dioxo-3-phenylimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid
CID 54024862
methyl 4-[[2-butyl-5-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate;hydrochloride
CID 19086238

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[(4-methylphenyl)methyl]imidazole-4-carbaldehyde?
The IUPAC name of 2-butyl-3-[(4-methylphenyl)methyl]imidazole-4-carbaldehyde (CID 143948337) is 2-butyl-3-[(4-methylphenyl)methyl]imidazole-4-carbaldehyde.
What is the SMILES notation for 2-butyl-3-[(4-methylphenyl)methyl]imidazole-4-carbaldehyde?
The canonical SMILES for 2-butyl-3-[(4-methylphenyl)methyl]imidazole-4-carbaldehyde is CCCCc1ncc(C=O)n1Cc1ccc(C)cc1.
What is the InChIKey of 2-butyl-3-[(4-methylphenyl)methyl]imidazole-4-carbaldehyde?
The InChIKey is IXAHMBLPQPIMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-3-4-5-16-17-10-15(12-19)18(16)11-14-8-6-13(2)7-9-14/h6-10,12H,3-5,11H2,1-2H3.
What are the key properties of 2-butyl-3-[(4-methylphenyl)methyl]imidazole-4-carbaldehyde?
2-butyl-3-[(4-methylphenyl)methyl]imidazole-4-carbaldehyde has a molecular weight of 256.35 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[(4-methylphenyl)methyl]imidazole-4-carbaldehyde is sourced from PubChem (CID 143948337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).