3-[(3-methyl-2-propan-2-ylbutyl)amino]azepan-2-one

C14H28N2O — CID 102905290

IUPAC3-[(3-methyl-2-propan-2-ylbutyl)amino]azepan-2-one
SMILESCC(C)C(CNC1CCCCNC1=O)C(C)C
InChIInChI=1S/C14H28N2O/c1-10(2)12(11(3)4)9-16-13-7-5-6-8-15-14(13)17/h10-13,16H,5-9H2,1-4H3,(H,15,17)
InChIKeyUOTSRDJVIDBZOL-UHFFFAOYSA-N
MW240.39 g/mol
LogP2.17
Rot. Bonds5

About 3-[(3-methyl-2-propan-2-ylbutyl)amino]azepan-2-one

3-[(3-methyl-2-propan-2-ylbutyl)amino]azepan-2-one (PubChem CID 102905290) has the molecular formula C14H28N2O and a molecular weight of 240.39 g/mol. Its IUPAC name is 3-[(3-methyl-2-propan-2-ylbutyl)amino]azepan-2-one.

Molecular Properties

Compound Name3-[(3-methyl-2-propan-2-ylbutyl)amino]azepan-2-one
PubChem CID102905290
Molecular FormulaC14H28N2O
Molecular Weight240.39 g/mol
Exact Mass240.22
IUPAC Name3-[(3-methyl-2-propan-2-ylbutyl)amino]azepan-2-one
SMILESCC(C)C(CNC1CCCCNC1=O)C(C)C
InChIInChI=1S/C14H28N2O/c1-10(2)12(11(3)4)9-16-13-7-5-6-8-15-14(13)17/h10-13,16H,5-9H2,1-4H3,(H,15,17)
InChIKeyUOTSRDJVIDBZOL-UHFFFAOYSA-N
XLogP2.17
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-ethylbutylamino)azepan-2-one
CID 43688006
3-(cyclopentylmethylamino)azepan-2-one
CID 43317226
3-(6-methylheptan-2-ylamino)azepan-2-one
CID 60719494
3-(cyclobutylmethylamino)azepan-2-one
CID 43275345
3-[(2-methylcyclohexyl)methylamino]azepan-2-one
CID 55013270
3-[(2-ethyl-2-hydroxybutyl)amino]azepan-2-one
CID 65111880
3-(but-3-yn-2-ylamino)azepan-2-one
CID 114416732
3-(3-ethoxypropylamino)azepan-2-one
CID 43199290
(3S)-3-[2-(4-propan-2-yloxyphenoxy)ethylamino]azepan-2-one
CID 50956907
3-(2,2-dimethylhydrazinyl)azepan-2-one
CID 83014560
3-[(3-methylthiophen-2-yl)methylamino]azepan-2-one
CID 43426636
3-[(4-hydroxy-2,2-dimethylbutyl)amino]azepan-2-one
CID 106146876

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-2-propan-2-ylbutyl)amino]azepan-2-one?
The IUPAC name of 3-[(3-methyl-2-propan-2-ylbutyl)amino]azepan-2-one (CID 102905290) is 3-[(3-methyl-2-propan-2-ylbutyl)amino]azepan-2-one.
What is the SMILES notation for 3-[(3-methyl-2-propan-2-ylbutyl)amino]azepan-2-one?
The canonical SMILES for 3-[(3-methyl-2-propan-2-ylbutyl)amino]azepan-2-one is CC(C)C(CNC1CCCCNC1=O)C(C)C.
What is the InChIKey of 3-[(3-methyl-2-propan-2-ylbutyl)amino]azepan-2-one?
The InChIKey is UOTSRDJVIDBZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O/c1-10(2)12(11(3)4)9-16-13-7-5-6-8-15-14(13)17/h10-13,16H,5-9H2,1-4H3,(H,15,17).
What are the key properties of 3-[(3-methyl-2-propan-2-ylbutyl)amino]azepan-2-one?
3-[(3-methyl-2-propan-2-ylbutyl)amino]azepan-2-one has a molecular weight of 240.39 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-2-propan-2-ylbutyl)amino]azepan-2-one is sourced from PubChem (CID 102905290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).