4-amino-3-methoxy-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one

C18H28N2O2 — CID 120592694

IUPAC4-amino-3-methoxy-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one
SMILESCOC(CN)CC(=O)N1CCCCCC1c1cccc(C)c1
InChIInChI=1S/C18H28N2O2/c1-14-7-6-8-15(11-14)17-9-4-3-5-10-20(17)18(21)12-16(13-19)22-2/h6-8,11,16-17H,3-5,9-10,12-13,19H2,1-2H3
InChIKeyMMBLXXGUXZOAFD-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.80
Rot. Bonds5

About 4-amino-3-methoxy-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one

4-amino-3-methoxy-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one (PubChem CID 120592694) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 4-amino-3-methoxy-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one.

Molecular Properties

Compound Name4-amino-3-methoxy-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one
PubChem CID120592694
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name4-amino-3-methoxy-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one
SMILESCOC(CN)CC(=O)N1CCCCCC1c1cccc(C)c1
InChIInChI=1S/C18H28N2O2/c1-14-7-6-8-15(11-14)17-9-4-3-5-10-20(17)18(21)12-16(13-19)22-2/h6-8,11,16-17H,3-5,9-10,12-13,19H2,1-2H3
InChIKeyMMBLXXGUXZOAFD-UHFFFAOYSA-N
XLogP2.80
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-3-methoxy-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one
CID 120592294
4-amino-3-methoxy-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 120592293
4-amino-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one
CID 119328740
(3S)-4-amino-1-[(2S)-2-(4-fluorophenyl)piperidin-1-yl]-3-methoxybutan-1-one
CID 125120184
4-amino-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 120593188
N-methyl-5-[(2R)-2-(3-methylphenyl)azepan-1-yl]-5-oxopentanamide
CID 99698305
1-[3-[(2R)-2-(3-methylphenyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione
CID 95629657
4-amino-3-methoxy-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 120597000
ethyl 3-[[(2R)-2-(3-methylphenyl)azepane-1-carbonyl]amino]propanoate
CID 93076906
2-(3-methylphenyl)-N-propan-2-ylazepane-1-carboxamide
CID 53013135
2-chloro-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone
CID 166174148
(2R)-N-(3-methylbutyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076879

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methoxy-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one?
The IUPAC name of 4-amino-3-methoxy-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one (CID 120592694) is 4-amino-3-methoxy-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one.
What is the SMILES notation for 4-amino-3-methoxy-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one?
The canonical SMILES for 4-amino-3-methoxy-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one is COC(CN)CC(=O)N1CCCCCC1c1cccc(C)c1.
What is the InChIKey of 4-amino-3-methoxy-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one?
The InChIKey is MMBLXXGUXZOAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-14-7-6-8-15(11-14)17-9-4-3-5-10-20(17)18(21)12-16(13-19)22-2/h6-8,11,16-17H,3-5,9-10,12-13,19H2,1-2H3.
What are the key properties of 4-amino-3-methoxy-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one?
4-amino-3-methoxy-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one has a molecular weight of 304.43 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methoxy-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one is sourced from PubChem (CID 120592694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).