1-(azepan-1-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanone

C14H28N2O — CID 115626974

IUPAC1-(azepan-1-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanone
SMILESCC(NCC(=O)N1CCCCCC1)C(C)(C)C
InChIInChI=1S/C14H28N2O/c1-12(14(2,3)4)15-11-13(17)16-9-7-5-6-8-10-16/h12,15H,5-11H2,1-4H3
InChIKeyNUOIMTHKGGBRRH-UHFFFAOYSA-N
MW240.39 g/mol
LogP2.41
Rot. Bonds3

About 1-(azepan-1-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanone

1-(azepan-1-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanone (PubChem CID 115626974) has the molecular formula C14H28N2O and a molecular weight of 240.39 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanone
PubChem CID115626974
Molecular FormulaC14H28N2O
Molecular Weight240.39 g/mol
Exact Mass240.22
IUPAC Name1-(azepan-1-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanone
SMILESCC(NCC(=O)N1CCCCCC1)C(C)(C)C
InChIInChI=1S/C14H28N2O/c1-12(14(2,3)4)15-11-13(17)16-9-7-5-6-8-10-16/h12,15H,5-11H2,1-4H3
InChIKeyNUOIMTHKGGBRRH-UHFFFAOYSA-N
XLogP2.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(azepan-1-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-methylbutan-2-ylamino)-1-piperidin-1-ylethanone
CID 43086362
1-(azocan-1-yl)-2-(butan-2-ylamino)ethanone
CID 60671529
(2S)-2-[[2-(azocan-1-yl)-2-oxoethyl]amino]propanoic acid
CID 83194502
1-piperidin-1-yl-2-(2,3,3-trimethylbutylamino)ethanone
CID 83143576
1-(azepan-1-yl)-2-(pentan-2-ylamino)ethanone
CID 43179556
1-(azepan-1-yl)-2-(3-methylpentan-2-ylamino)ethanone
CID 54950649
1-(azepan-1-yl)-2-(1,3-dihydroxypropan-2-ylamino)ethanone
CID 65314653
2-(4-methylpentan-2-ylamino)-1-pyrrolidin-1-ylethanone
CID 43372218
2-[[2-(azetidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468727
2-(3-methylpentan-3-ylamino)-1-piperidin-1-ylethanone
CID 103746610
2-(4-hydroxybutan-2-ylamino)-1-pyrrolidin-1-ylethanone
CID 83176699
2,5,6-trimethyl-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]heptan-3-one
CID 130315498

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanone (CID 115626974) is 1-(azepan-1-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanone is CC(NCC(=O)N1CCCCCC1)C(C)(C)C.
What is the InChIKey of 1-(azepan-1-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanone?
The InChIKey is NUOIMTHKGGBRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O/c1-12(14(2,3)4)15-11-13(17)16-9-7-5-6-8-10-16/h12,15H,5-11H2,1-4H3.
What are the key properties of 1-(azepan-1-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanone?
1-(azepan-1-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanone has a molecular weight of 240.39 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanone is sourced from PubChem (CID 115626974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).