1-[(1-ethylpiperidin-4-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one

C17H33N3O — CID 20798921

IUPAC1-[(1-ethylpiperidin-4-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one
SMILESCCN1CCC(CN2CCC(C)(C)CC(NC)C2=O)CC1
InChIInChI=1S/C17H33N3O/c1-5-19-9-6-14(7-10-19)13-20-11-8-17(2,3)12-15(18-4)16(20)21/h14-15,18H,5-13H2,1-4H3
InChIKeyQJVACOIOQIMUMT-UHFFFAOYSA-N
MW295.47 g/mol
LogP1.95
Rot. Bonds4

About 1-[(1-ethylpiperidin-4-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one

1-[(1-ethylpiperidin-4-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one (PubChem CID 20798921) has the molecular formula C17H33N3O and a molecular weight of 295.47 g/mol. Its IUPAC name is 1-[(1-ethylpiperidin-4-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one.

Molecular Properties

Compound Name1-[(1-ethylpiperidin-4-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one
PubChem CID20798921
Molecular FormulaC17H33N3O
Molecular Weight295.47 g/mol
Exact Mass295.26
IUPAC Name1-[(1-ethylpiperidin-4-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one
SMILESCCN1CCC(CN2CCC(C)(C)CC(NC)C2=O)CC1
InChIInChI=1S/C17H33N3O/c1-5-19-9-6-14(7-10-19)13-20-11-8-17(2,3)12-15(18-4)16(20)21/h14-15,18H,5-13H2,1-4H3
InChIKeyQJVACOIOQIMUMT-UHFFFAOYSA-N
XLogP1.95
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpiperidin-4-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one?
The IUPAC name of 1-[(1-ethylpiperidin-4-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one (CID 20798921) is 1-[(1-ethylpiperidin-4-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one.
What is the SMILES notation for 1-[(1-ethylpiperidin-4-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one?
The canonical SMILES for 1-[(1-ethylpiperidin-4-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one is CCN1CCC(CN2CCC(C)(C)CC(NC)C2=O)CC1.
What is the InChIKey of 1-[(1-ethylpiperidin-4-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one?
The InChIKey is QJVACOIOQIMUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O/c1-5-19-9-6-14(7-10-19)13-20-11-8-17(2,3)12-15(18-4)16(20)21/h14-15,18H,5-13H2,1-4H3.
What are the key properties of 1-[(1-ethylpiperidin-4-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one?
1-[(1-ethylpiperidin-4-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one has a molecular weight of 295.47 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpiperidin-4-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one is sourced from PubChem (CID 20798921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).