1-(azepan-1-yl)-2-(5-methylhexylamino)ethanone

C15H30N2O — CID 113287464

IUPAC1-(azepan-1-yl)-2-(5-methylhexylamino)ethanone
SMILESCC(C)CCCCNCC(=O)N1CCCCCC1
InChIInChI=1S/C15H30N2O/c1-14(2)9-5-6-10-16-13-15(18)17-11-7-3-4-8-12-17/h14,16H,3-13H2,1-2H3
InChIKeyMBHYHLVLGBVQDV-UHFFFAOYSA-N
MW254.42 g/mol
LogP2.80
Rot. Bonds7

About 1-(azepan-1-yl)-2-(5-methylhexylamino)ethanone

1-(azepan-1-yl)-2-(5-methylhexylamino)ethanone (PubChem CID 113287464) has the molecular formula C15H30N2O and a molecular weight of 254.42 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(5-methylhexylamino)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(5-methylhexylamino)ethanone
PubChem CID113287464
Molecular FormulaC15H30N2O
Molecular Weight254.42 g/mol
Exact Mass254.24
IUPAC Name1-(azepan-1-yl)-2-(5-methylhexylamino)ethanone
SMILESCC(C)CCCCNCC(=O)N1CCCCCC1
InChIInChI=1S/C15H30N2O/c1-14(2)9-5-6-10-16-13-15(18)17-11-7-3-4-8-12-17/h14,16H,3-13H2,1-2H3
InChIKeyMBHYHLVLGBVQDV-UHFFFAOYSA-N
XLogP2.80
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(7-methyloctylamino)-1-(4-methylpiperazin-1-yl)ethanone
CID 103604972
2-(5-methylsulfanylpentylamino)-1-piperidin-1-ylethanone
CID 114127342
15-methyl-1-piperidin-1-ylhexadecan-1-one
CID 57076776
2-(2-aminoethylamino)-1-(azepan-1-yl)ethanone
CID 62140336
2-(2-aminoethylamino)-1-piperidin-1-ylethanone
CID 62140335
1-(3-methylbutyl)-3-(2-oxo-2-piperidin-1-ylethyl)urea
CID 110312214
2-(7-methyloctylamino)-N-propan-2-ylacetamide
CID 103604939
1-(azepan-1-yl)-2-(3-hydroxypentylamino)ethanone
CID 113497568
N'-hydroxy-5-[(2-oxo-2-piperidin-1-ylethyl)amino]pentanimidamide
CID 113406276
2-[(2-oxo-2-piperidin-1-ylethyl)amino]-N-propan-2-ylacetamide
CID 43402015
N-(3-methylbutyl)-3-oxo-3-piperidin-1-ylpropanamide
CID 108942380
1-(azepan-1-yl)-2-[(3-hydroxy-4-methoxybutyl)amino]ethanone
CID 114163624

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(5-methylhexylamino)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(5-methylhexylamino)ethanone (CID 113287464) is 1-(azepan-1-yl)-2-(5-methylhexylamino)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(5-methylhexylamino)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(5-methylhexylamino)ethanone is CC(C)CCCCNCC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(5-methylhexylamino)ethanone?
The InChIKey is MBHYHLVLGBVQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O/c1-14(2)9-5-6-10-16-13-15(18)17-11-7-3-4-8-12-17/h14,16H,3-13H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-(5-methylhexylamino)ethanone?
1-(azepan-1-yl)-2-(5-methylhexylamino)ethanone has a molecular weight of 254.42 g/mol, XLogP of 2.80, 7 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-(5-methylhexylamino)ethanone is sourced from PubChem (CID 113287464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).