2-(4-methoxyphenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone

C15H22N2O2 — CID 82246398

IUPAC2-(4-methoxyphenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCNCC2C)cc1
InChIInChI=1S/C15H22N2O2/c1-12-11-16-8-3-9-17(12)15(18)10-13-4-6-14(19-2)7-5-13/h4-7,12,16H,3,8-11H2,1-2H3
InChIKeyIAEOICAYRHONOL-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.45
Rot. Bonds3

About 2-(4-methoxyphenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone

2-(4-methoxyphenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone (PubChem CID 82246398) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone
PubChem CID82246398
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name2-(4-methoxyphenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCNCC2C)cc1
InChIInChI=1S/C15H22N2O2/c1-12-11-16-8-3-9-17(12)15(18)10-13-4-6-14(19-2)7-5-13/h4-7,12,16H,3,8-11H2,1-2H3
InChIKeyIAEOICAYRHONOL-UHFFFAOYSA-N
XLogP1.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluorophenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone
CID 82244872
2-(4-methoxyphenyl)-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 176781017
2-[4-(difluoromethoxy)phenyl]-1-(2-methylpiperazin-1-yl)ethanone
CID 119471466
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-methylpiperazin-1-yl]ethanone
CID 82705101
2-(4-chlorophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119473269
2-(4-methoxyphenyl)-1-(2-phenylpiperazin-1-yl)ethanone
CID 110109133
2-[4-(4-fluorophenoxy)phenyl]-1-(2-methylpyrrolidin-1-yl)ethanone
CID 170963359
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 74554965
2-(4-methoxyphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone
CID 120731250
1-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 129480992
2-(4-methoxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 51095038
2-chloro-1-[(2S)-2-methyl-1,4-diazepan-1-yl]ethanone;sulfane
CID 167620909

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-(4-methoxyphenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone (CID 82246398) is 2-(4-methoxyphenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-(4-methoxyphenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone is COc1ccc(CC(=O)N2CCCNCC2C)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is IAEOICAYRHONOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-12-11-16-8-3-9-17(12)15(18)10-13-4-6-14(19-2)7-5-13/h4-7,12,16H,3,8-11H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone?
2-(4-methoxyphenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 262.35 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 82246398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).