1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)azepan-2-one

C14H26N2O2 — CID 22983832

IUPAC1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)azepan-2-one
SMILESCC(C)NC1CCCCN(CC(=O)C(C)C)C1=O
InChIInChI=1S/C14H26N2O2/c1-10(2)13(17)9-16-8-6-5-7-12(14(16)18)15-11(3)4/h10-12,15H,5-9H2,1-4H3
InChIKeyAPTMNRDLWGDJKU-UHFFFAOYSA-N
MW254.37 g/mol
LogP1.59
Rot. Bonds5

About 1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)azepan-2-one

1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)azepan-2-one (PubChem CID 22983832) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is 1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)azepan-2-one.

Molecular Properties

Compound Name1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)azepan-2-one
PubChem CID22983832
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Name1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)azepan-2-one
SMILESCC(C)NC1CCCCN(CC(=O)C(C)C)C1=O
InChIInChI=1S/C14H26N2O2/c1-10(2)13(17)9-16-8-6-5-7-12(14(16)18)15-11(3)4/h10-12,15H,5-9H2,1-4H3
InChIKeyAPTMNRDLWGDJKU-UHFFFAOYSA-N
XLogP1.59
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-hydroxy-3-methylbutyl)-3-(propan-2-ylamino)piperidin-2-one
CID 113493057
2-[(3S)-3-(methylamino)-2-oxoazepan-1-yl]acetic acid
CID 66806132
2-[2-oxo-3-(propan-2-ylamino)piperidin-1-yl]ethylurea
CID 83114839
(3S)-3-(methylamino)-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-2-one
CID 142158964
(3S,6R,8aR)-3-(2-methylpropanoyl)-6-(propan-2-ylamino)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-5-one;(3S)-1-[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]-3-(propan-2-ylamino)pyrrolidin-2-one;(3R)-1-[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]-3-(propan-2-ylamino)pyrrolidin-2-one;(3S)-1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)azepan-2-one;(3R)-1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)azepan-2-one;(3S)-1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)piperidin-2-one;(3R)-1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)piperidin-2-one;(3S)-1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)pyrrolidin-2-one;(3R)-1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)pyrrolidin-2-one;(3S,6R)-3-(2-methylpropanoyl)-6-(propan-2-ylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-5-one
CID 161233815
2-[(3S)-2-oxo-3-(1-phenylethylamino)piperidin-1-yl]acetic acid
CID 70269620
1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(propan-2-ylamino)piperidin-2-one
CID 114171183
2-[3-(dimethylcarbamoylamino)-2-oxoazepan-1-yl]acetic acid
CID 22945879
1-[2-(2-methylphenyl)ethyl]-3-(propan-2-ylamino)piperidin-2-one
CID 79754766
tert-butyl N-[1-(2-methylpropyl)-2-oxoazepan-3-yl]carbamate
CID 77474999
tert-butyl N-[(3R)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamate
CID 59969833
1-[(1-hydroxy-3-methylcyclohexyl)methyl]-3-(propan-2-ylamino)piperidin-2-one
CID 65118942

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)azepan-2-one?
The IUPAC name of 1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)azepan-2-one (CID 22983832) is 1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)azepan-2-one.
What is the SMILES notation for 1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)azepan-2-one?
The canonical SMILES for 1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)azepan-2-one is CC(C)NC1CCCCN(CC(=O)C(C)C)C1=O.
What is the InChIKey of 1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)azepan-2-one?
The InChIKey is APTMNRDLWGDJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-10(2)13(17)9-16-8-6-5-7-12(14(16)18)15-11(3)4/h10-12,15H,5-9H2,1-4H3.
What are the key properties of 1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)azepan-2-one?
1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)azepan-2-one has a molecular weight of 254.37 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)azepan-2-one is sourced from PubChem (CID 22983832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).