1-(azepan-1-yl)-2-(3-methylpentan-2-ylamino)ethanone

C14H28N2O — CID 54950649

IUPAC1-(azepan-1-yl)-2-(3-methylpentan-2-ylamino)ethanone
SMILESCCC(C)C(C)NCC(=O)N1CCCCCC1
InChIInChI=1S/C14H28N2O/c1-4-12(2)13(3)15-11-14(17)16-9-7-5-6-8-10-16/h12-13,15H,4-11H2,1-3H3
InChIKeyQOIOKFFIFYABTD-UHFFFAOYSA-N
MW240.39 g/mol
LogP2.41
Rot. Bonds5

About 1-(azepan-1-yl)-2-(3-methylpentan-2-ylamino)ethanone

1-(azepan-1-yl)-2-(3-methylpentan-2-ylamino)ethanone (PubChem CID 54950649) has the molecular formula C14H28N2O and a molecular weight of 240.39 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(3-methylpentan-2-ylamino)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(3-methylpentan-2-ylamino)ethanone
PubChem CID54950649
Molecular FormulaC14H28N2O
Molecular Weight240.39 g/mol
Exact Mass240.22
IUPAC Name1-(azepan-1-yl)-2-(3-methylpentan-2-ylamino)ethanone
SMILESCCC(C)C(C)NCC(=O)N1CCCCCC1
InChIInChI=1S/C14H28N2O/c1-4-12(2)13(3)15-11-14(17)16-9-7-5-6-8-10-16/h12-13,15H,4-11H2,1-3H3
InChIKeyQOIOKFFIFYABTD-UHFFFAOYSA-N
XLogP2.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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

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Related Compounds

1-(azocan-1-yl)-2-(butan-2-ylamino)ethanone
CID 60671529
2-(3-methylbutan-2-ylamino)-1-piperidin-1-ylethanone
CID 43086362
N-(3-methylpentan-2-yl)azepane-1-carboxamide
CID 115591353
2-(1-hydroxybutan-2-ylamino)-1-piperidin-1-ylethanone
CID 43392797
(2S)-2-[[2-(azocan-1-yl)-2-oxoethyl]amino]propanoic acid
CID 83194502
1-(azepan-1-yl)-2-(pentan-2-ylamino)ethanone
CID 43179556
1-(azepan-1-yl)-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethanone
CID 114151959
methyl (2R)-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoate
CID 99715442
1-(azepan-1-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanone
CID 115626974
1-(azepan-1-yl)-2-(2-methylbutylamino)ethanone
CID 62691599
2-[[2-(azepan-1-yl)-2-oxoethyl]amino]-N-propylpropanamide
CID 60695646
1-(azepan-1-yl)-2-(heptan-2-ylamino)ethanone
CID 60688159

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(3-methylpentan-2-ylamino)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(3-methylpentan-2-ylamino)ethanone (CID 54950649) is 1-(azepan-1-yl)-2-(3-methylpentan-2-ylamino)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(3-methylpentan-2-ylamino)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(3-methylpentan-2-ylamino)ethanone is CCC(C)C(C)NCC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(3-methylpentan-2-ylamino)ethanone?
The InChIKey is QOIOKFFIFYABTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O/c1-4-12(2)13(3)15-11-14(17)16-9-7-5-6-8-10-16/h12-13,15H,4-11H2,1-3H3.
What are the key properties of 1-(azepan-1-yl)-2-(3-methylpentan-2-ylamino)ethanone?
1-(azepan-1-yl)-2-(3-methylpentan-2-ylamino)ethanone has a molecular weight of 240.39 g/mol, XLogP of 2.41, 5 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-methylpentan-2-ylamino)ethanone is sourced from PubChem (CID 54950649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).