1-[(1-ethylpiperidin-3-yl)methyl]-3-(methylamino)azepan-2-one

C15H29N3O — CID 20798911

IUPAC1-[(1-ethylpiperidin-3-yl)methyl]-3-(methylamino)azepan-2-one
SMILESCCN1CCCC(CN2CCCCC(NC)C2=O)C1
InChIInChI=1S/C15H29N3O/c1-3-17-9-6-7-13(11-17)12-18-10-5-4-8-14(16-2)15(18)19/h13-14,16H,3-12H2,1-2H3
InChIKeyAOPAMHJUPZZOKD-UHFFFAOYSA-N
MW267.42 g/mol
LogP1.32
Rot. Bonds4

About 1-[(1-ethylpiperidin-3-yl)methyl]-3-(methylamino)azepan-2-one

1-[(1-ethylpiperidin-3-yl)methyl]-3-(methylamino)azepan-2-one (PubChem CID 20798911) has the molecular formula C15H29N3O and a molecular weight of 267.42 g/mol. Its IUPAC name is 1-[(1-ethylpiperidin-3-yl)methyl]-3-(methylamino)azepan-2-one.

Molecular Properties

Compound Name1-[(1-ethylpiperidin-3-yl)methyl]-3-(methylamino)azepan-2-one
PubChem CID20798911
Molecular FormulaC15H29N3O
Molecular Weight267.42 g/mol
Exact Mass267.23
IUPAC Name1-[(1-ethylpiperidin-3-yl)methyl]-3-(methylamino)azepan-2-one
SMILESCCN1CCCC(CN2CCCCC(NC)C2=O)C1
InChIInChI=1S/C15H29N3O/c1-3-17-9-6-7-13(11-17)12-18-10-5-4-8-14(16-2)15(18)19/h13-14,16H,3-12H2,1-2H3
InChIKeyAOPAMHJUPZZOKD-UHFFFAOYSA-N
XLogP1.32
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpiperidin-3-yl)methyl]-3-(methylamino)azepan-2-one?
The IUPAC name of 1-[(1-ethylpiperidin-3-yl)methyl]-3-(methylamino)azepan-2-one (CID 20798911) is 1-[(1-ethylpiperidin-3-yl)methyl]-3-(methylamino)azepan-2-one.
What is the SMILES notation for 1-[(1-ethylpiperidin-3-yl)methyl]-3-(methylamino)azepan-2-one?
The canonical SMILES for 1-[(1-ethylpiperidin-3-yl)methyl]-3-(methylamino)azepan-2-one is CCN1CCCC(CN2CCCCC(NC)C2=O)C1.
What is the InChIKey of 1-[(1-ethylpiperidin-3-yl)methyl]-3-(methylamino)azepan-2-one?
The InChIKey is AOPAMHJUPZZOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O/c1-3-17-9-6-7-13(11-17)12-18-10-5-4-8-14(16-2)15(18)19/h13-14,16H,3-12H2,1-2H3.
What are the key properties of 1-[(1-ethylpiperidin-3-yl)methyl]-3-(methylamino)azepan-2-one?
1-[(1-ethylpiperidin-3-yl)methyl]-3-(methylamino)azepan-2-one has a molecular weight of 267.42 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpiperidin-3-yl)methyl]-3-(methylamino)azepan-2-one is sourced from PubChem (CID 20798911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).