4-(2-imidazol-1-ylethyl)-2,3,6,7-tetrahydro-1H-azepine

C11H17N3 — CID 91135795

IUPAC4-(2-imidazol-1-ylethyl)-2,3,6,7-tetrahydro-1H-azepine
SMILESC1=C(CCn2ccnc2)CCNCC1
InChIInChI=1S/C11H17N3/c1-2-11(3-6-12-5-1)4-8-14-9-7-13-10-14/h2,7,9-10,12H,1,3-6,8H2
InChIKeyGVGJOWIJOOTCGS-UHFFFAOYSA-N
MW191.28 g/mol
LogP1.58
Rot. Bonds3

About 4-(2-imidazol-1-ylethyl)-2,3,6,7-tetrahydro-1H-azepine

4-(2-imidazol-1-ylethyl)-2,3,6,7-tetrahydro-1H-azepine (PubChem CID 91135795) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is 4-(2-imidazol-1-ylethyl)-2,3,6,7-tetrahydro-1H-azepine.

Molecular Properties

Compound Name4-(2-imidazol-1-ylethyl)-2,3,6,7-tetrahydro-1H-azepine
PubChem CID91135795
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name4-(2-imidazol-1-ylethyl)-2,3,6,7-tetrahydro-1H-azepine
SMILESC1=C(CCn2ccnc2)CCNCC1
InChIInChI=1S/C11H17N3/c1-2-11(3-6-12-5-1)4-8-14-9-7-13-10-14/h2,7,9-10,12H,1,3-6,8H2
InChIKeyGVGJOWIJOOTCGS-UHFFFAOYSA-N
XLogP1.58
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Subsituted 1H-imidazole, 13
CID 23466933
1-Subsituted 1H-imidazole, 14
CID 25116047
1-Subsituted 1H-imidazole, 12
CID 57339815
2-Subsituted 1H-imidazole, 23
CID 57339816
4-(1-Methyl-1h-imidazol-2-yl)-1,2,3,6-tetrahydropyridine dihydrochloride
CID 145867266
Cyclohex-3-enylmethyl-(3-imidazol-1-yl-propyl)-amine
CID 3152363
1-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]imidazol-3-ium
CID 49767911
N-geranylimidazol
CID 13309275
1-(3,7-Dimethyloct-6-en-1-yl)-1H-imidazole
CID 71367182
3-[2-(Cyclohexen-1-yl)ethyl]-1-methyl-1-[(1-methylimidazol-2-yl)methyl]urea
CID 122134309
(2S)-N-(2-imidazol-1-ylethyl)-N,6-dimethylhept-5-en-2-amine
CID 164642173
1-[(2E,4Z)-2-ethenyl-7,7,7-trifluorohepta-2,4-dienyl]-N-methylimidazol-4-amine
CID 134448195

Frequently Asked Questions

What is the IUPAC name of 4-(2-imidazol-1-ylethyl)-2,3,6,7-tetrahydro-1H-azepine?
The IUPAC name of 4-(2-imidazol-1-ylethyl)-2,3,6,7-tetrahydro-1H-azepine (CID 91135795) is 4-(2-imidazol-1-ylethyl)-2,3,6,7-tetrahydro-1H-azepine.
What is the SMILES notation for 4-(2-imidazol-1-ylethyl)-2,3,6,7-tetrahydro-1H-azepine?
The canonical SMILES for 4-(2-imidazol-1-ylethyl)-2,3,6,7-tetrahydro-1H-azepine is C1=C(CCn2ccnc2)CCNCC1.
What is the InChIKey of 4-(2-imidazol-1-ylethyl)-2,3,6,7-tetrahydro-1H-azepine?
The InChIKey is GVGJOWIJOOTCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3/c1-2-11(3-6-12-5-1)4-8-14-9-7-13-10-14/h2,7,9-10,12H,1,3-6,8H2.
What are the key properties of 4-(2-imidazol-1-ylethyl)-2,3,6,7-tetrahydro-1H-azepine?
4-(2-imidazol-1-ylethyl)-2,3,6,7-tetrahydro-1H-azepine has a molecular weight of 191.28 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-imidazol-1-ylethyl)-2,3,6,7-tetrahydro-1H-azepine is sourced from PubChem (CID 91135795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).