3-[(3-ethylimidazol-4-yl)methylamino]azepan-2-one

C12H20N4O — CID 66132755

IUPAC3-[(3-ethylimidazol-4-yl)methylamino]azepan-2-one
SMILESCCn1cncc1CNC1CCCCNC1=O
InChIInChI=1S/C12H20N4O/c1-2-16-9-13-7-10(16)8-15-11-5-3-4-6-14-12(11)17/h7,9,11,15H,2-6,8H2,1H3,(H,14,17)
InChIKeyQUMXIVUYMYVWQU-UHFFFAOYSA-N
MW236.32 g/mol
LogP0.66
Rot. Bonds4

About 3-[(3-ethylimidazol-4-yl)methylamino]azepan-2-one

3-[(3-ethylimidazol-4-yl)methylamino]azepan-2-one (PubChem CID 66132755) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 3-[(3-ethylimidazol-4-yl)methylamino]azepan-2-one.

Molecular Properties

Compound Name3-[(3-ethylimidazol-4-yl)methylamino]azepan-2-one
PubChem CID66132755
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name3-[(3-ethylimidazol-4-yl)methylamino]azepan-2-one
SMILESCCn1cncc1CNC1CCCCNC1=O
InChIInChI=1S/C12H20N4O/c1-2-16-9-13-7-10(16)8-15-11-5-3-4-6-14-12(11)17/h7,9,11,15H,2-6,8H2,1H3,(H,14,17)
InChIKeyQUMXIVUYMYVWQU-UHFFFAOYSA-N
XLogP0.66
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1,5-dimethylpyrazol-4-yl)methylamino]azepan-2-one
CID 79578454
N-[(3-ethylimidazol-4-yl)methyl]-2-methylcyclopropan-1-amine
CID 66135498
N-[(3-ethylimidazol-4-yl)methyl]-2,6-dimethylpiperidin-1-amine
CID 83007196
3-[(2-ethylphenyl)methylamino]piperidin-2-one
CID 62392646
3-[(4-imidazol-1-ylphenyl)methylamino]azepan-2-one
CID 43782037
(3S)-3-(benzylamino)azepan-2-one
CID 40582762
2-[4-[(3-ethylimidazol-4-yl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 66132580
N-[(3-ethylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
CID 66118433
3-(pyridin-2-ylmethylamino)azepan-2-one
CID 43199271
4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile
CID 43688015
2-cyclohexyl-N-[(3-ethylimidazol-4-yl)methyl]ethanamine
CID 66135055
3-(2-ethylbutylamino)azepan-2-one
CID 43688006

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethylimidazol-4-yl)methylamino]azepan-2-one?
The IUPAC name of 3-[(3-ethylimidazol-4-yl)methylamino]azepan-2-one (CID 66132755) is 3-[(3-ethylimidazol-4-yl)methylamino]azepan-2-one.
What is the SMILES notation for 3-[(3-ethylimidazol-4-yl)methylamino]azepan-2-one?
The canonical SMILES for 3-[(3-ethylimidazol-4-yl)methylamino]azepan-2-one is CCn1cncc1CNC1CCCCNC1=O.
What is the InChIKey of 3-[(3-ethylimidazol-4-yl)methylamino]azepan-2-one?
The InChIKey is QUMXIVUYMYVWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-2-16-9-13-7-10(16)8-15-11-5-3-4-6-14-12(11)17/h7,9,11,15H,2-6,8H2,1H3,(H,14,17).
What are the key properties of 3-[(3-ethylimidazol-4-yl)methylamino]azepan-2-one?
3-[(3-ethylimidazol-4-yl)methylamino]azepan-2-one has a molecular weight of 236.32 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethylimidazol-4-yl)methylamino]azepan-2-one is sourced from PubChem (CID 66132755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).