3-butyl-2-phenyl-4,5-dihydroimidazole-4-carbaldehyde

C14H18N2O — CID 89334511

IUPAC3-butyl-2-phenyl-4,5-dihydroimidazole-4-carbaldehyde
SMILESCCCCN1C(c2ccccc2)=NCC1C=O
InChIInChI=1S/C14H18N2O/c1-2-3-9-16-13(11-17)10-15-14(16)12-7-5-4-6-8-12/h4-8,11,13H,2-3,9-10H2,1H3
InChIKeyJHBDCFWKMGSQIX-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.12
Rot. Bonds5

About 3-butyl-2-phenyl-4,5-dihydroimidazole-4-carbaldehyde

3-butyl-2-phenyl-4,5-dihydroimidazole-4-carbaldehyde (PubChem CID 89334511) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-butyl-2-phenyl-4,5-dihydroimidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-butyl-2-phenyl-4,5-dihydroimidazole-4-carbaldehyde
PubChem CID89334511
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name3-butyl-2-phenyl-4,5-dihydroimidazole-4-carbaldehyde
SMILESCCCCN1C(c2ccccc2)=NCC1C=O
InChIInChI=1S/C14H18N2O/c1-2-3-9-16-13(11-17)10-15-14(16)12-7-5-4-6-8-12/h4-8,11,13H,2-3,9-10H2,1H3
InChIKeyJHBDCFWKMGSQIX-UHFFFAOYSA-N
XLogP2.12
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-phenyl-4,5-dihydroimidazole-4-carbaldehyde?
The IUPAC name of 3-butyl-2-phenyl-4,5-dihydroimidazole-4-carbaldehyde (CID 89334511) is 3-butyl-2-phenyl-4,5-dihydroimidazole-4-carbaldehyde.
What is the SMILES notation for 3-butyl-2-phenyl-4,5-dihydroimidazole-4-carbaldehyde?
The canonical SMILES for 3-butyl-2-phenyl-4,5-dihydroimidazole-4-carbaldehyde is CCCCN1C(c2ccccc2)=NCC1C=O.
What is the InChIKey of 3-butyl-2-phenyl-4,5-dihydroimidazole-4-carbaldehyde?
The InChIKey is JHBDCFWKMGSQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-2-3-9-16-13(11-17)10-15-14(16)12-7-5-4-6-8-12/h4-8,11,13H,2-3,9-10H2,1H3.
What are the key properties of 3-butyl-2-phenyl-4,5-dihydroimidazole-4-carbaldehyde?
3-butyl-2-phenyl-4,5-dihydroimidazole-4-carbaldehyde has a molecular weight of 230.31 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-phenyl-4,5-dihydroimidazole-4-carbaldehyde is sourced from PubChem (CID 89334511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).