5-[(1Z)-buta-1,3-dienyl]-4,5-dihydro-1H-imidazole;ethane

C13H28N2 — CID 143686131

IUPAC5-[(1Z)-buta-1,3-dienyl]-4,5-dihydro-1H-imidazole;ethane
SMILESC=C/C=C\C1CN=CN1.CC.CC.CC
InChIInChI=1S/C7H10N2.3C2H6/c1-2-3-4-7-5-8-6-9-7;3*1-2/h2-4,6-7H,1,5H2,(H,8,9);3*1-2H3/b4-3-;;;
InChIKeyOBRAOULTVMBEJV-FGSKAQBVSA-N
MW212.38 g/mol
LogP3.81
Rot. Bonds2

About 5-[(1Z)-buta-1,3-dienyl]-4,5-dihydro-1H-imidazole;ethane

5-[(1Z)-buta-1,3-dienyl]-4,5-dihydro-1H-imidazole;ethane (PubChem CID 143686131) has the molecular formula C13H28N2 and a molecular weight of 212.38 g/mol. Its IUPAC name is 5-[(1Z)-buta-1,3-dienyl]-4,5-dihydro-1H-imidazole;ethane.

Molecular Properties

Compound Name5-[(1Z)-buta-1,3-dienyl]-4,5-dihydro-1H-imidazole;ethane
PubChem CID143686131
Molecular FormulaC13H28N2
Molecular Weight212.38 g/mol
Exact Mass212.23
IUPAC Name5-[(1Z)-buta-1,3-dienyl]-4,5-dihydro-1H-imidazole;ethane
SMILESC=C/C=C\C1CN=CN1.CC.CC.CC
InChIInChI=1S/C7H10N2.3C2H6/c1-2-3-4-7-5-8-6-9-7;3*1-2/h2-4,6-7H,1,5H2,(H,8,9);3*1-2H3/b4-3-;;;
InChIKeyOBRAOULTVMBEJV-FGSKAQBVSA-N
XLogP3.81
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(1Z)-buta-1,3-dienyl]-4,5-dihydro-1H-imidazole;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(E)-2-fluoroethenyl]-5-[(E)-prop-1-enyl]-4,5-dihydro-1H-imidazole
CID 89120906
3a,7a-dihydro-1H-benzimidazole
CID 15762978
6-tert-butyl-3a,7a-dihydro-1H-benzimidazole
CID 59224397
6-methyl-3a,7a-dihydro-1H-benzimidazole
CID 70333893
6-ethyl-3a,7a-dihydro-1H-benzimidazole
CID 89093625
N-[(E)-pent-3-en-2-yl]-N'-propylmethanimidamide
CID 121451366
N'-ethyl-N-pent-3-en-2-ylmethanimidamide
CID 123174710
3a,7a-dihydro-1H-benzimidazole;ethane
CID 123269322
(Z,3E)-3-(4-ethyl-1,4-dihydroimidazol-5-ylidene)prop-1-en-1-amine
CID 130278885
N'-[(Z)-but-2-enyl]-N-but-3-en-2-ylmethanimidamide
CID 134350120
N'-buta-1,3-dien-2-yl-N-[(3Z)-hexa-1,3-dien-2-yl]methanimidamide
CID 135208586
N'-butan-2-yl-N-[(3E)-hexa-3,5-dien-3-yl]methanimidamide
CID 135243193

Frequently Asked Questions

What is the IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-4,5-dihydro-1H-imidazole;ethane?
The IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-4,5-dihydro-1H-imidazole;ethane (CID 143686131) is 5-[(1Z)-buta-1,3-dienyl]-4,5-dihydro-1H-imidazole;ethane.
What is the SMILES notation for 5-[(1Z)-buta-1,3-dienyl]-4,5-dihydro-1H-imidazole;ethane?
The canonical SMILES for 5-[(1Z)-buta-1,3-dienyl]-4,5-dihydro-1H-imidazole;ethane is C=C/C=C\C1CN=CN1.CC.CC.CC.
What is the InChIKey of 5-[(1Z)-buta-1,3-dienyl]-4,5-dihydro-1H-imidazole;ethane?
The InChIKey is OBRAOULTVMBEJV-FGSKAQBVSA-N. The full InChI is InChI=1S/C7H10N2.3C2H6/c1-2-3-4-7-5-8-6-9-7;3*1-2/h2-4,6-7H,1,5H2,(H,8,9);3*1-2H3/b4-3-;;;.
What are the key properties of 5-[(1Z)-buta-1,3-dienyl]-4,5-dihydro-1H-imidazole;ethane?
5-[(1Z)-buta-1,3-dienyl]-4,5-dihydro-1H-imidazole;ethane has a molecular weight of 212.38 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1Z)-buta-1,3-dienyl]-4,5-dihydro-1H-imidazole;ethane is sourced from PubChem (CID 143686131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).