1-(azepan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one

C13H21N3O — CID 114533288

IUPAC1-(azepan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one
SMILESCn1ccnc1CCC(=O)C1CCCCCN1
InChIInChI=1S/C13H21N3O/c1-16-10-9-15-13(16)7-6-12(17)11-5-3-2-4-8-14-11/h9-11,14H,2-8H2,1H3
InChIKeyQYKHMPMDGINCJM-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.45
Rot. Bonds4

About 1-(azepan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one

1-(azepan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one (PubChem CID 114533288) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-(azepan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(azepan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one
PubChem CID114533288
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name1-(azepan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one
SMILESCn1ccnc1CCC(=O)C1CCCCCN1
InChIInChI=1S/C13H21N3O/c1-16-10-9-15-13(16)7-6-12(17)11-5-3-2-4-8-14-11/h9-11,14H,2-8H2,1H3
InChIKeyQYKHMPMDGINCJM-UHFFFAOYSA-N
XLogP1.45
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(azepan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one 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

3-(1-methylimidazol-2-yl)-1-morpholin-3-ylpropan-1-one
CID 114533270
N-[(1-methylimidazol-2-yl)methyl]azepane-2-carboxamide
CID 64568957
N-[(1-methylimidazol-2-yl)methyl]piperidine-2-carboxamide
CID 63293631
1-(2-aminocyclohexyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114533280
(2S)-N-[(1-methylimidazol-2-yl)methyl]pyrrolidine-2-carboxamide
CID 63293809
1-(4-aminocyclohexyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114533209
1-(3-methylcyclohexyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114529463
1-(2-adamantyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 115811939
1-cyclopropyl-5-(1-methylimidazol-2-yl)pentan-1-one
CID 114532079
N-methyl-2-(1-methylimidazol-2-yl)-N-(piperidin-2-ylmethyl)ethanamine
CID 106635225
2-(1-methylimidazol-2-yl)-1-piperidin-3-ylethanone
CID 116548056
4-methyl-1-(1-methylimidazol-2-yl)-4-piperidin-3-ylpentan-3-one
CID 114533376

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one?
The IUPAC name of 1-(azepan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one (CID 114533288) is 1-(azepan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one.
What is the SMILES notation for 1-(azepan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one?
The canonical SMILES for 1-(azepan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one is Cn1ccnc1CCC(=O)C1CCCCCN1.
What is the InChIKey of 1-(azepan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one?
The InChIKey is QYKHMPMDGINCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-16-10-9-15-13(16)7-6-12(17)11-5-3-2-4-8-14-11/h9-11,14H,2-8H2,1H3.
What are the key properties of 1-(azepan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one?
1-(azepan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one has a molecular weight of 235.33 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one is sourced from PubChem (CID 114533288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).