1-[(3-propylimidazol-4-yl)methyl]imidazole-2-carbaldehyde

C11H14N4O — CID 66154390

IUPAC1-[(3-propylimidazol-4-yl)methyl]imidazole-2-carbaldehyde
SMILESCCCn1cncc1Cn1ccnc1C=O
InChIInChI=1S/C11H14N4O/c1-2-4-15-9-12-6-10(15)7-14-5-3-13-11(14)8-16/h3,5-6,8-9H,2,4,7H2,1H3
InChIKeyOKNLLAUETCTXGZ-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.35
Rot. Bonds5

About 1-[(3-propylimidazol-4-yl)methyl]imidazole-2-carbaldehyde

1-[(3-propylimidazol-4-yl)methyl]imidazole-2-carbaldehyde (PubChem CID 66154390) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is 1-[(3-propylimidazol-4-yl)methyl]imidazole-2-carbaldehyde.

Molecular Properties

Compound Name1-[(3-propylimidazol-4-yl)methyl]imidazole-2-carbaldehyde
PubChem CID66154390
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC Name1-[(3-propylimidazol-4-yl)methyl]imidazole-2-carbaldehyde
SMILESCCCn1cncc1Cn1ccnc1C=O
InChIInChI=1S/C11H14N4O/c1-2-4-15-9-12-6-10(15)7-14-5-3-13-11(14)8-16/h3,5-6,8-9H,2,4,7H2,1H3
InChIKeyOKNLLAUETCTXGZ-UHFFFAOYSA-N
XLogP1.35
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[[1-[(3-propylimidazol-4-yl)methyl]imidazol-2-yl]methyl]ethanamine
CID 66400715
N-[[1-[(3-propylimidazol-4-yl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 66406746
3-bromo-1-[(3-propylimidazol-4-yl)methyl]pyridin-2-one
CID 114761246
1-[(3-propylimidazol-4-yl)methyl]pyrrole-2-carboxylic acid
CID 79112619
4-oxo-1-[(3-propylimidazol-4-yl)methyl]pyridine-3-carboxylic acid
CID 114038925
4-(1-propylimidazol-2-yl)benzaldehyde
CID 63975190
1-[2-(2-methylimidazol-1-yl)ethyl]imidazole-2-carbaldehyde
CID 62223868
5-bromo-1-[(3-propylimidazol-4-yl)methyl]pyridin-2-one
CID 66309753
N-[[1-[(3-ethylimidazol-4-yl)methyl]imidazol-2-yl]methyl]ethanamine
CID 66153964
1-(2-chloroethyl)imidazole-2-carbaldehyde
CID 55267738
3,5-dibromo-4-[(3-propylimidazol-4-yl)methoxy]benzaldehyde
CID 107738352
5-iodo-2-methyl-3-[(3-propylimidazol-4-yl)methyl]pyrimidin-4-one
CID 66340040

Frequently Asked Questions

What is the IUPAC name of 1-[(3-propylimidazol-4-yl)methyl]imidazole-2-carbaldehyde?
The IUPAC name of 1-[(3-propylimidazol-4-yl)methyl]imidazole-2-carbaldehyde (CID 66154390) is 1-[(3-propylimidazol-4-yl)methyl]imidazole-2-carbaldehyde.
What is the SMILES notation for 1-[(3-propylimidazol-4-yl)methyl]imidazole-2-carbaldehyde?
The canonical SMILES for 1-[(3-propylimidazol-4-yl)methyl]imidazole-2-carbaldehyde is CCCn1cncc1Cn1ccnc1C=O.
What is the InChIKey of 1-[(3-propylimidazol-4-yl)methyl]imidazole-2-carbaldehyde?
The InChIKey is OKNLLAUETCTXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O/c1-2-4-15-9-12-6-10(15)7-14-5-3-13-11(14)8-16/h3,5-6,8-9H,2,4,7H2,1H3.
What are the key properties of 1-[(3-propylimidazol-4-yl)methyl]imidazole-2-carbaldehyde?
1-[(3-propylimidazol-4-yl)methyl]imidazole-2-carbaldehyde has a molecular weight of 218.26 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-propylimidazol-4-yl)methyl]imidazole-2-carbaldehyde is sourced from PubChem (CID 66154390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).