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

C16H31N3O — CID 20798934

IUPAC1-[(1-ethylazepan-3-yl)methyl]-3-(methylamino)azepan-2-one
SMILESCCN1CCCCC(CN2CCCCC(NC)C2=O)C1
InChIInChI=1S/C16H31N3O/c1-3-18-10-6-4-8-14(12-18)13-19-11-7-5-9-15(17-2)16(19)20/h14-15,17H,3-13H2,1-2H3
InChIKeyHNXSAGVQLQVIJD-UHFFFAOYSA-N
MW281.44 g/mol
LogP1.71
Rot. Bonds4

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

1-[(1-ethylazepan-3-yl)methyl]-3-(methylamino)azepan-2-one (PubChem CID 20798934) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is 1-[(1-ethylazepan-3-yl)methyl]-3-(methylamino)azepan-2-one.

Molecular Properties

Compound Name1-[(1-ethylazepan-3-yl)methyl]-3-(methylamino)azepan-2-one
PubChem CID20798934
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name1-[(1-ethylazepan-3-yl)methyl]-3-(methylamino)azepan-2-one
SMILESCCN1CCCCC(CN2CCCCC(NC)C2=O)C1
InChIInChI=1S/C16H31N3O/c1-3-18-10-6-4-8-14(12-18)13-19-11-7-5-9-15(17-2)16(19)20/h14-15,17H,3-13H2,1-2H3
InChIKeyHNXSAGVQLQVIJD-UHFFFAOYSA-N
XLogP1.71
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylazepan-3-yl)methyl]-3-(methylamino)azepan-2-one?
The IUPAC name of 1-[(1-ethylazepan-3-yl)methyl]-3-(methylamino)azepan-2-one (CID 20798934) is 1-[(1-ethylazepan-3-yl)methyl]-3-(methylamino)azepan-2-one.
What is the SMILES notation for 1-[(1-ethylazepan-3-yl)methyl]-3-(methylamino)azepan-2-one?
The canonical SMILES for 1-[(1-ethylazepan-3-yl)methyl]-3-(methylamino)azepan-2-one is CCN1CCCCC(CN2CCCCC(NC)C2=O)C1.
What is the InChIKey of 1-[(1-ethylazepan-3-yl)methyl]-3-(methylamino)azepan-2-one?
The InChIKey is HNXSAGVQLQVIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-3-18-10-6-4-8-14(12-18)13-19-11-7-5-9-15(17-2)16(19)20/h14-15,17H,3-13H2,1-2H3.
What are the key properties of 1-[(1-ethylazepan-3-yl)methyl]-3-(methylamino)azepan-2-one?
1-[(1-ethylazepan-3-yl)methyl]-3-(methylamino)azepan-2-one has a molecular weight of 281.44 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylazepan-3-yl)methyl]-3-(methylamino)azepan-2-one is sourced from PubChem (CID 20798934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).