1-(cyclopropylmethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one

C13H24N2O — CID 22984848

IUPAC1-(cyclopropylmethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one
SMILESCNC1CC(C)(C)CCN(CC2CC2)C1=O
InChIInChI=1S/C13H24N2O/c1-13(2)6-7-15(9-10-4-5-10)12(16)11(8-13)14-3/h10-11,14H,4-9H2,1-3H3
InChIKeyZKBYPMSKHKSNRC-UHFFFAOYSA-N
MW224.35 g/mol
LogP1.63
Rot. Bonds3

About 1-(cyclopropylmethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one

1-(cyclopropylmethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one (PubChem CID 22984848) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one
PubChem CID22984848
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name1-(cyclopropylmethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one
SMILESCNC1CC(C)(C)CCN(CC2CC2)C1=O
InChIInChI=1S/C13H24N2O/c1-13(2)6-7-15(9-10-4-5-10)12(16)11(8-13)14-3/h10-11,14H,4-9H2,1-3H3
InChIKeyZKBYPMSKHKSNRC-UHFFFAOYSA-N
XLogP1.63
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(cycloheptylmethyl)-3-(methylamino)azepan-2-one
CID 22984797
5,5-dimethyl-3-(methylamino)-1-(2-methylbutan-2-yl)azepan-2-one
CID 22984597
3-(cyclopropylmethyl)-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one
CID 22985131
1-[(1-ethylpiperidin-3-yl)methyl]-6,6-dimethyl-3-(methylamino)azepan-2-one
CID 20798915
4-(cyclopentylmethyl)-6-(methylamino)-1,4-oxazepan-5-one
CID 22985037
1-[(1-ethylpiperidin-4-yl)methyl]-3-(methylamino)azepan-2-one
CID 20798919
6,6-dimethyl-3-(methylamino)-1-(thian-3-ylmethyl)azepan-2-one
CID 22985179
4-(cyclopentylmethyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one
CID 22985036
1-[2-(dimethylamino)ethyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one;1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one
CID 91195775
6,6-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one
CID 22984769
1-(cycloheptylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(cyclohexylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one
CID 91071377
methyl 2-[6,6-dimethyl-3-(methylamino)-2-oxoazepan-1-yl]acetate
CID 22985327

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one?
The IUPAC name of 1-(cyclopropylmethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one (CID 22984848) is 1-(cyclopropylmethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one.
What is the SMILES notation for 1-(cyclopropylmethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one?
The canonical SMILES for 1-(cyclopropylmethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one is CNC1CC(C)(C)CCN(CC2CC2)C1=O.
What is the InChIKey of 1-(cyclopropylmethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one?
The InChIKey is ZKBYPMSKHKSNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-13(2)6-7-15(9-10-4-5-10)12(16)11(8-13)14-3/h10-11,14H,4-9H2,1-3H3.
What are the key properties of 1-(cyclopropylmethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one?
1-(cyclopropylmethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one has a molecular weight of 224.35 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one is sourced from PubChem (CID 22984848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).