6-amino-1-methyl-7-(4-phenylmethoxyphenyl)azepan-2-one

C20H24N2O2 — CID 113235020

IUPAC6-amino-1-methyl-7-(4-phenylmethoxyphenyl)azepan-2-one
SMILESCN1C(=O)CCCC(N)C1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H24N2O2/c1-22-19(23)9-5-8-18(21)20(22)16-10-12-17(13-11-16)24-14-15-6-3-2-4-7-15/h2-4,6-7,10-13,18,20H,5,8-9,14,21H2,1H3
InChIKeyAOUMFLRSQFIDLT-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.28
Rot. Bonds4

About 6-amino-1-methyl-7-(4-phenylmethoxyphenyl)azepan-2-one

6-amino-1-methyl-7-(4-phenylmethoxyphenyl)azepan-2-one (PubChem CID 113235020) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 6-amino-1-methyl-7-(4-phenylmethoxyphenyl)azepan-2-one.

Molecular Properties

Compound Name6-amino-1-methyl-7-(4-phenylmethoxyphenyl)azepan-2-one
PubChem CID113235020
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name6-amino-1-methyl-7-(4-phenylmethoxyphenyl)azepan-2-one
SMILESCN1C(=O)CCCC(N)C1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H24N2O2/c1-22-19(23)9-5-8-18(21)20(22)16-10-12-17(13-11-16)24-14-15-6-3-2-4-7-15/h2-4,6-7,10-13,18,20H,5,8-9,14,21H2,1H3
InChIKeyAOUMFLRSQFIDLT-UHFFFAOYSA-N
XLogP3.28
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-phenylmethoxyphenyl)-1-propylpyrrolidin-3-yl]methanamine
CID 113235018
cis-(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropan-1-amine
CID 51888240
2-[(4-phenylmethoxyphenyl)methyl]cyclopentan-1-amine
CID 18969682
(2R)-1-methyl-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid
CID 66700307
(5S)-2-methyl-5-(4-phenylmethoxyphenyl)pyrrolidine-1-carboxamide
CID 91514351
(6R)-4-ethyl-6-(4-phenylmethoxyphenyl)morpholin-3-one
CID 67354065
1-[2-[(4-phenylmethoxyphenyl)methylamino]ethyl]pyrrolidin-2-one
CID 11381752
2,6-dimethyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 151797160
1-[(2-fluoro-5-phenylmethoxyphenyl)methyl]-6-methylpiperidin-2-one
CID 177164803
methyl 2-oxo-4-(4-phenylmethoxyphenyl)-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844421
cis-(1R,2S)-1-ethyl-2-(4-phenylmethoxyphenyl)cyclopropan-1-amine
CID 90212958
2,2-dimethyl-3-(4-phenylmethoxyphenyl)cyclobutan-1-ol
CID 81416557

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-methyl-7-(4-phenylmethoxyphenyl)azepan-2-one?
The IUPAC name of 6-amino-1-methyl-7-(4-phenylmethoxyphenyl)azepan-2-one (CID 113235020) is 6-amino-1-methyl-7-(4-phenylmethoxyphenyl)azepan-2-one.
What is the SMILES notation for 6-amino-1-methyl-7-(4-phenylmethoxyphenyl)azepan-2-one?
The canonical SMILES for 6-amino-1-methyl-7-(4-phenylmethoxyphenyl)azepan-2-one is CN1C(=O)CCCC(N)C1c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 6-amino-1-methyl-7-(4-phenylmethoxyphenyl)azepan-2-one?
The InChIKey is AOUMFLRSQFIDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-22-19(23)9-5-8-18(21)20(22)16-10-12-17(13-11-16)24-14-15-6-3-2-4-7-15/h2-4,6-7,10-13,18,20H,5,8-9,14,21H2,1H3.
What are the key properties of 6-amino-1-methyl-7-(4-phenylmethoxyphenyl)azepan-2-one?
6-amino-1-methyl-7-(4-phenylmethoxyphenyl)azepan-2-one has a molecular weight of 324.42 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-methyl-7-(4-phenylmethoxyphenyl)azepan-2-one is sourced from PubChem (CID 113235020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).