1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-[methyl(propan-2-yl)amino]ethanone

C19H30N2O2 — CID 95042438

IUPAC1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-[methyl(propan-2-yl)amino]ethanone
SMILESCOc1ccc([C@H]2CCCCCN2C(=O)CN(C)C(C)C)cc1
InChIInChI=1S/C19H30N2O2/c1-15(2)20(3)14-19(22)21-13-7-5-6-8-18(21)16-9-11-17(23-4)12-10-16/h9-12,15,18H,5-8,13-14H2,1-4H3/t18-/m1/s1
InChIKeyPMHDVBYEJLZPNV-GOSISDBHSA-N
MW318.46 g/mol
LogP3.48
Rot. Bonds5

About 1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-[methyl(propan-2-yl)amino]ethanone

1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-[methyl(propan-2-yl)amino]ethanone (PubChem CID 95042438) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-[methyl(propan-2-yl)amino]ethanone.

Molecular Properties

Compound Name1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-[methyl(propan-2-yl)amino]ethanone
PubChem CID95042438
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-[methyl(propan-2-yl)amino]ethanone
SMILESCOc1ccc([C@H]2CCCCCN2C(=O)CN(C)C(C)C)cc1
InChIInChI=1S/C19H30N2O2/c1-15(2)20(3)14-19(22)21-13-7-5-6-8-18(21)16-9-11-17(23-4)12-10-16/h9-12,15,18H,5-8,13-14H2,1-4H3/t18-/m1/s1
InChIKeyPMHDVBYEJLZPNV-GOSISDBHSA-N
XLogP3.48
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-N-methylcarbamate
CID 94160238
3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 95575791
1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one
CID 119695939
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-(3,5-dimethoxyphenyl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 31797364
1-[2-(4-methoxyphenyl)azepan-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119695966
2-(4-methoxyphenyl)piperidine-1-carboxamide
CID 69349219
1-cyclohexyl-3-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]urea
CID 60541219
(2R)-N-(cyclopropylmethyl)-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 94051830
N-(cyclopropylmethyl)-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 75415422
2-(4-methoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 47173608

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-[methyl(propan-2-yl)amino]ethanone?
The IUPAC name of 1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-[methyl(propan-2-yl)amino]ethanone (CID 95042438) is 1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-[methyl(propan-2-yl)amino]ethanone.
What is the SMILES notation for 1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-[methyl(propan-2-yl)amino]ethanone?
The canonical SMILES for 1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-[methyl(propan-2-yl)amino]ethanone is COc1ccc([C@H]2CCCCCN2C(=O)CN(C)C(C)C)cc1.
What is the InChIKey of 1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-[methyl(propan-2-yl)amino]ethanone?
The InChIKey is PMHDVBYEJLZPNV-GOSISDBHSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-15(2)20(3)14-19(22)21-13-7-5-6-8-18(21)16-9-11-17(23-4)12-10-16/h9-12,15,18H,5-8,13-14H2,1-4H3/t18-/m1/s1.
What are the key properties of 1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-[methyl(propan-2-yl)amino]ethanone?
1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-[methyl(propan-2-yl)amino]ethanone has a molecular weight of 318.46 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-[methyl(propan-2-yl)amino]ethanone is sourced from PubChem (CID 95042438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).