5-[[[2-(azepan-1-yl)-2-oxoethyl]-methylamino]methyl]-1-ethylpyridin-2-one

C17H27N3O2 — CID 53191754

IUPAC5-[[[2-(azepan-1-yl)-2-oxoethyl]-methylamino]methyl]-1-ethylpyridin-2-one
SMILESCCn1cc(CN(C)CC(=O)N2CCCCCC2)ccc1=O
InChIInChI=1S/C17H27N3O2/c1-3-19-13-15(8-9-16(19)21)12-18(2)14-17(22)20-10-6-4-5-7-11-20/h8-9,13H,3-7,10-12,14H2,1-2H3
InChIKeyCKOJQELABLSMKE-UHFFFAOYSA-N
MW305.42 g/mol
LogP1.70
Rot. Bonds5

About 5-[[[2-(azepan-1-yl)-2-oxoethyl]-methylamino]methyl]-1-ethylpyridin-2-one

5-[[[2-(azepan-1-yl)-2-oxoethyl]-methylamino]methyl]-1-ethylpyridin-2-one (PubChem CID 53191754) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 5-[[[2-(azepan-1-yl)-2-oxoethyl]-methylamino]methyl]-1-ethylpyridin-2-one.

Molecular Properties

Compound Name5-[[[2-(azepan-1-yl)-2-oxoethyl]-methylamino]methyl]-1-ethylpyridin-2-one
PubChem CID53191754
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name5-[[[2-(azepan-1-yl)-2-oxoethyl]-methylamino]methyl]-1-ethylpyridin-2-one
SMILESCCn1cc(CN(C)CC(=O)N2CCCCCC2)ccc1=O
InChIInChI=1S/C17H27N3O2/c1-3-19-13-15(8-9-16(19)21)12-18(2)14-17(22)20-10-6-4-5-7-11-20/h8-9,13H,3-7,10-12,14H2,1-2H3
InChIKeyCKOJQELABLSMKE-UHFFFAOYSA-N
XLogP1.70
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[[2-(azepan-1-yl)-2-oxoethyl]-methylamino]methyl]-1-ethylpyridin-2-one?
The IUPAC name of 5-[[[2-(azepan-1-yl)-2-oxoethyl]-methylamino]methyl]-1-ethylpyridin-2-one (CID 53191754) is 5-[[[2-(azepan-1-yl)-2-oxoethyl]-methylamino]methyl]-1-ethylpyridin-2-one.
What is the SMILES notation for 5-[[[2-(azepan-1-yl)-2-oxoethyl]-methylamino]methyl]-1-ethylpyridin-2-one?
The canonical SMILES for 5-[[[2-(azepan-1-yl)-2-oxoethyl]-methylamino]methyl]-1-ethylpyridin-2-one is CCn1cc(CN(C)CC(=O)N2CCCCCC2)ccc1=O.
What is the InChIKey of 5-[[[2-(azepan-1-yl)-2-oxoethyl]-methylamino]methyl]-1-ethylpyridin-2-one?
The InChIKey is CKOJQELABLSMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-3-19-13-15(8-9-16(19)21)12-18(2)14-17(22)20-10-6-4-5-7-11-20/h8-9,13H,3-7,10-12,14H2,1-2H3.
What are the key properties of 5-[[[2-(azepan-1-yl)-2-oxoethyl]-methylamino]methyl]-1-ethylpyridin-2-one?
5-[[[2-(azepan-1-yl)-2-oxoethyl]-methylamino]methyl]-1-ethylpyridin-2-one has a molecular weight of 305.42 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-(azepan-1-yl)-2-oxoethyl]-methylamino]methyl]-1-ethylpyridin-2-one is sourced from PubChem (CID 53191754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).