1-(azepan-1-yl)-2-[N-(2-hydroxybutyl)anilino]ethanone

C18H28N2O2 — CID 110919057

IUPAC1-(azepan-1-yl)-2-[N-(2-hydroxybutyl)anilino]ethanone
SMILESCCC(O)CN(CC(=O)N1CCCCCC1)c1ccccc1
InChIInChI=1S/C18H28N2O2/c1-2-17(21)14-20(16-10-6-5-7-11-16)15-18(22)19-12-8-3-4-9-13-19/h5-7,10-11,17,21H,2-4,8-9,12-15H2,1H3
InChIKeyLPBKEYBDINHXCZ-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.67
Rot. Bonds6

About 1-(azepan-1-yl)-2-[N-(2-hydroxybutyl)anilino]ethanone

1-(azepan-1-yl)-2-[N-(2-hydroxybutyl)anilino]ethanone (PubChem CID 110919057) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[N-(2-hydroxybutyl)anilino]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[N-(2-hydroxybutyl)anilino]ethanone
PubChem CID110919057
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name1-(azepan-1-yl)-2-[N-(2-hydroxybutyl)anilino]ethanone
SMILESCCC(O)CN(CC(=O)N1CCCCCC1)c1ccccc1
InChIInChI=1S/C18H28N2O2/c1-2-17(21)14-20(16-10-6-5-7-11-16)15-18(22)19-12-8-3-4-9-13-19/h5-7,10-11,17,21H,2-4,8-9,12-15H2,1H3
InChIKeyLPBKEYBDINHXCZ-UHFFFAOYSA-N
XLogP2.67
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(azepan-1-yl)-2-(N-ethylanilino)ethanone
CID 54808944
N-cyclopentyl-2-[N-(2-hydroxybutyl)anilino]acetamide
CID 51108555
1-(azepan-1-yl)-3-(N-ethylanilino)propan-1-one
CID 109033514
N-[2-(azepan-1-yl)-2-oxoethyl]-N-phenylacetamide
CID 113167153
N-(cyclopropylcarbamoyl)-2-(N-[(2R)-2-hydroxybutyl]anilino)acetamide
CID 94817476
1-(4-acetylpiperazin-1-yl)-2-(N-benzylanilino)ethanone
CID 108996199
2-(4-methyl-N-propylanilino)-1-piperidin-1-ylethanone
CID 86906131
ethyl 4-[2-(N-benzylanilino)acetyl]piperazine-1-carboxylate
CID 109003906
2-[N-(dimethylsulfamoyl)anilino]-1-pyrrolidin-1-ylethanone
CID 1289654
2-(N-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]anilino)acetic acid
CID 51674289
2-(2-amino-N-propylanilino)-1-piperidin-1-ylethanone
CID 63230718
N-ethyl-N-phenylpiperidine-1-carboxamide
CID 108987918

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[N-(2-hydroxybutyl)anilino]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[N-(2-hydroxybutyl)anilino]ethanone (CID 110919057) is 1-(azepan-1-yl)-2-[N-(2-hydroxybutyl)anilino]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[N-(2-hydroxybutyl)anilino]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[N-(2-hydroxybutyl)anilino]ethanone is CCC(O)CN(CC(=O)N1CCCCCC1)c1ccccc1.
What is the InChIKey of 1-(azepan-1-yl)-2-[N-(2-hydroxybutyl)anilino]ethanone?
The InChIKey is LPBKEYBDINHXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-2-17(21)14-20(16-10-6-5-7-11-16)15-18(22)19-12-8-3-4-9-13-19/h5-7,10-11,17,21H,2-4,8-9,12-15H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[N-(2-hydroxybutyl)anilino]ethanone?
1-(azepan-1-yl)-2-[N-(2-hydroxybutyl)anilino]ethanone has a molecular weight of 304.43 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[N-(2-hydroxybutyl)anilino]ethanone is sourced from PubChem (CID 110919057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).