ethane;3-(4-methoxyphenyl)-1,4-diazepan-2-one

C14H22N2O2 — CID 171840578

IUPACethane;3-(4-methoxyphenyl)-1,4-diazepan-2-one
SMILESCC.COc1ccc(C2NCCCNC2=O)cc1
InChIInChI=1S/C12H16N2O2.C2H6/c1-16-10-5-3-9(4-6-10)11-12(15)14-8-2-7-13-11;1-2/h3-6,11,13H,2,7-8H2,1H3,(H,14,15);1-2H3
InChIKeyFQHAMKSZCCPWEH-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.87
Rot. Bonds2

About ethane;3-(4-methoxyphenyl)-1,4-diazepan-2-one

ethane;3-(4-methoxyphenyl)-1,4-diazepan-2-one (PubChem CID 171840578) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethane;3-(4-methoxyphenyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Nameethane;3-(4-methoxyphenyl)-1,4-diazepan-2-one
PubChem CID171840578
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Nameethane;3-(4-methoxyphenyl)-1,4-diazepan-2-one
SMILESCC.COc1ccc(C2NCCCNC2=O)cc1
InChIInChI=1S/C12H16N2O2.C2H6/c1-16-10-5-3-9(4-6-10)11-12(15)14-8-2-7-13-11;1-2/h3-6,11,13H,2,7-8H2,1H3,(H,14,15);1-2H3
InChIKeyFQHAMKSZCCPWEH-UHFFFAOYSA-N
XLogP1.87
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(4-methoxyphenyl)thiomorpholin-3-one
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(5S)-5-(4-methoxyphenyl)piperazin-2-one
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1-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine
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(3S,4R)-4-(4-methoxyphenyl)-2-oxopiperidine-3-carboxylic acid
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(3S,5S)-5-(4-methoxyphenyl)-3-phenylpiperazin-2-one
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Frequently Asked Questions

What is the IUPAC name of ethane;3-(4-methoxyphenyl)-1,4-diazepan-2-one?
The IUPAC name of ethane;3-(4-methoxyphenyl)-1,4-diazepan-2-one (CID 171840578) is ethane;3-(4-methoxyphenyl)-1,4-diazepan-2-one.
What is the SMILES notation for ethane;3-(4-methoxyphenyl)-1,4-diazepan-2-one?
The canonical SMILES for ethane;3-(4-methoxyphenyl)-1,4-diazepan-2-one is CC.COc1ccc(C2NCCCNC2=O)cc1.
What is the InChIKey of ethane;3-(4-methoxyphenyl)-1,4-diazepan-2-one?
The InChIKey is FQHAMKSZCCPWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2.C2H6/c1-16-10-5-3-9(4-6-10)11-12(15)14-8-2-7-13-11;1-2/h3-6,11,13H,2,7-8H2,1H3,(H,14,15);1-2H3.
What are the key properties of ethane;3-(4-methoxyphenyl)-1,4-diazepan-2-one?
ethane;3-(4-methoxyphenyl)-1,4-diazepan-2-one has a molecular weight of 250.34 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(4-methoxyphenyl)-1,4-diazepan-2-one is sourced from PubChem (CID 171840578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).