1-(azepan-1-yl)-2-[(3-hydroxy-4-methoxybutyl)amino]ethanone

C13H26N2O3 — CID 114163624

IUPAC1-(azepan-1-yl)-2-[(3-hydroxy-4-methoxybutyl)amino]ethanone
SMILESCOCC(O)CCNCC(=O)N1CCCCCC1
InChIInChI=1S/C13H26N2O3/c1-18-11-12(16)6-7-14-10-13(17)15-8-4-2-3-5-9-15/h12,14,16H,2-11H2,1H3
InChIKeyAPSKNYCYEIQRHR-UHFFFAOYSA-N
MW258.36 g/mol
LogP0.38
Rot. Bonds7

About 1-(azepan-1-yl)-2-[(3-hydroxy-4-methoxybutyl)amino]ethanone

1-(azepan-1-yl)-2-[(3-hydroxy-4-methoxybutyl)amino]ethanone (PubChem CID 114163624) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(3-hydroxy-4-methoxybutyl)amino]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(3-hydroxy-4-methoxybutyl)amino]ethanone
PubChem CID114163624
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name1-(azepan-1-yl)-2-[(3-hydroxy-4-methoxybutyl)amino]ethanone
SMILESCOCC(O)CCNCC(=O)N1CCCCCC1
InChIInChI=1S/C13H26N2O3/c1-18-11-12(16)6-7-14-10-13(17)15-8-4-2-3-5-9-15/h12,14,16H,2-11H2,1H3
InChIKeyAPSKNYCYEIQRHR-UHFFFAOYSA-N
XLogP0.38
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(azepan-1-yl)-2-(3-hydroxypentylamino)ethanone
CID 113497568
1-(azepan-1-yl)-2-[2-[2-methoxyethyl(methyl)amino]ethylamino]ethanone
CID 62843119
N-tert-butyl-2-[(3-hydroxy-4-methoxybutyl)amino]acetamide
CID 106246865
1-[2-(2-methoxyethylamino)acetyl]-N-methylpiperidine-3-carboxamide
CID 103811077
3-methoxy-2-[(2-oxo-2-piperidin-1-ylethyl)amino]propanoic acid
CID 103262728
1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone
CID 79281707
1-[2-(2-methoxyethylamino)acetyl]piperidine-3-carboxamide
CID 78913900
2-[[(3-hydroxy-4-methoxybutyl)amino]methyl]prop-2-enoic acid
CID 106248282
1-(azepan-1-yl)-2-(5-methylhexylamino)ethanone
CID 113287464
2-(2-aminoethylamino)-1-piperidin-1-ylethanone
CID 62140335
2-(2-aminoethylamino)-1-(azepan-1-yl)ethanone
CID 62140336
2-(2-methoxyethylamino)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 79281462

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[(3-hydroxy-4-methoxybutyl)amino]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[(3-hydroxy-4-methoxybutyl)amino]ethanone (CID 114163624) is 1-(azepan-1-yl)-2-[(3-hydroxy-4-methoxybutyl)amino]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(3-hydroxy-4-methoxybutyl)amino]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[(3-hydroxy-4-methoxybutyl)amino]ethanone is COCC(O)CCNCC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[(3-hydroxy-4-methoxybutyl)amino]ethanone?
The InChIKey is APSKNYCYEIQRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-18-11-12(16)6-7-14-10-13(17)15-8-4-2-3-5-9-15/h12,14,16H,2-11H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[(3-hydroxy-4-methoxybutyl)amino]ethanone?
1-(azepan-1-yl)-2-[(3-hydroxy-4-methoxybutyl)amino]ethanone has a molecular weight of 258.36 g/mol, XLogP of 0.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[(3-hydroxy-4-methoxybutyl)amino]ethanone is sourced from PubChem (CID 114163624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).