1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one

C18H28N2O2 — CID 119695939

IUPAC1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one
SMILESCNCCCC(=O)N1CCCCCC1c1ccc(OC)cc1
InChIInChI=1S/C18H28N2O2/c1-19-13-6-8-18(21)20-14-5-3-4-7-17(20)15-9-11-16(22-2)12-10-15/h9-12,17,19H,3-8,13-14H2,1-2H3
InChIKeyURSZLUYDPQRUEM-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.14
Rot. Bonds6

About 1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one

1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one (PubChem CID 119695939) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one
PubChem CID119695939
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one
SMILESCNCCCC(=O)N1CCCCCC1c1ccc(OC)cc1
InChIInChI=1S/C18H28N2O2/c1-19-13-6-8-18(21)20-14-5-3-4-7-17(20)15-9-11-16(22-2)12-10-15/h9-12,17,19H,3-8,13-14H2,1-2H3
InChIKeyURSZLUYDPQRUEM-UHFFFAOYSA-N
XLogP3.14
TPSA41.57 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 ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate
CID 95310586
7-amino-1-[2-(4-methoxyphenyl)azepan-1-yl]heptan-1-one
CID 119695933
3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 95575791
5-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-oxopentanoic acid
CID 60953629
3-(3,5-dimethoxyphenyl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 31797364
6-amino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]hexan-1-one
CID 60936893
4-(2-fluorophenoxy)-1-[2-(4-methoxyphenyl)azepan-1-yl]butan-1-one
CID 60554330
3-[[2-(4-methoxyphenyl)azepane-1-carbonyl]amino]propanoic acid
CID 122019457
methyl N-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-N-methylcarbamate
CID 94160238
6-amino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride
CID 166174195
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one
CID 119693379
3-[4-[2-(4-methoxyphenyl)azepan-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione
CID 47013106

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one?
The IUPAC name of 1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one (CID 119695939) is 1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one?
The canonical SMILES for 1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one is CNCCCC(=O)N1CCCCCC1c1ccc(OC)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one?
The InChIKey is URSZLUYDPQRUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-19-13-6-8-18(21)20-14-5-3-4-7-17(20)15-9-11-16(22-2)12-10-15/h9-12,17,19H,3-8,13-14H2,1-2H3.
What are the key properties of 1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one?
1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one has a molecular weight of 304.43 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one is sourced from PubChem (CID 119695939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).