1-(azepan-1-yl)-2-(3-hydroxypentylamino)ethanone

C13H26N2O2 — CID 113497568

IUPAC1-(azepan-1-yl)-2-(3-hydroxypentylamino)ethanone
SMILESCCC(O)CCNCC(=O)N1CCCCCC1
InChIInChI=1S/C13H26N2O2/c1-2-12(16)7-8-14-11-13(17)15-9-5-3-4-6-10-15/h12,14,16H,2-11H2,1H3
InChIKeyYMSWSQQPZJRCFA-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.14
Rot. Bonds6

About 1-(azepan-1-yl)-2-(3-hydroxypentylamino)ethanone

1-(azepan-1-yl)-2-(3-hydroxypentylamino)ethanone (PubChem CID 113497568) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(3-hydroxypentylamino)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(3-hydroxypentylamino)ethanone
PubChem CID113497568
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name1-(azepan-1-yl)-2-(3-hydroxypentylamino)ethanone
SMILESCCC(O)CCNCC(=O)N1CCCCCC1
InChIInChI=1S/C13H26N2O2/c1-2-12(16)7-8-14-11-13(17)15-9-5-3-4-6-10-15/h12,14,16H,2-11H2,1H3
InChIKeyYMSWSQQPZJRCFA-UHFFFAOYSA-N
XLogP1.14
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-hydroxy-4-methoxybutyl)amino]ethanone
CID 114163624
2-(2-ethylbutylamino)-1-piperidin-1-ylethanone
CID 115756524
1-(azepan-1-yl)-2-(5-methylhexylamino)ethanone
CID 113287464
2-(2-aminoethylamino)-1-(azepan-1-yl)ethanone
CID 62140336
2-(2-aminoethylamino)-1-piperidin-1-ylethanone
CID 62140335
1-(azepan-1-yl)-2-(2-methylbutylamino)ethanone
CID 62691599
1-piperidin-1-yl-2-(3,3,3-trifluoropropylamino)ethanone
CID 63226480
2-(3-hydroxypentylamino)acetic acid
CID 91143486
1-(azepan-1-yl)-2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethanone
CID 106256502
1-(azocan-1-yl)-2-(butan-2-ylamino)ethanone
CID 60671529
1-piperidin-1-yl-2-(2,2,2-trifluoroethylamino)ethanone
CID 28596000
N-butyl-2-[(2-oxo-2-piperidin-1-ylethyl)amino]acetamide
CID 112685302

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(3-hydroxypentylamino)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(3-hydroxypentylamino)ethanone (CID 113497568) is 1-(azepan-1-yl)-2-(3-hydroxypentylamino)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(3-hydroxypentylamino)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(3-hydroxypentylamino)ethanone is CCC(O)CCNCC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(3-hydroxypentylamino)ethanone?
The InChIKey is YMSWSQQPZJRCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-2-12(16)7-8-14-11-13(17)15-9-5-3-4-6-10-15/h12,14,16H,2-11H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-(3-hydroxypentylamino)ethanone?
1-(azepan-1-yl)-2-(3-hydroxypentylamino)ethanone has a molecular weight of 242.36 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(3-hydroxypentylamino)ethanone is sourced from PubChem (CID 113497568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).