4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one

C14H20N2O2 — CID 82296397

IUPAC4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one
SMILESCOc1ccc(CCN2CCNCCC2=O)cc1
InChIInChI=1S/C14H20N2O2/c1-18-13-4-2-12(3-5-13)7-10-16-11-9-15-8-6-14(16)17/h2-5,15H,6-11H2,1H3
InChIKeyHYSOWFUPPMFACL-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.06
Rot. Bonds4

About 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one

4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one (PubChem CID 82296397) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one
PubChem CID82296397
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one
SMILESCOc1ccc(CCN2CCNCCC2=O)cc1
InChIInChI=1S/C14H20N2O2/c1-18-13-4-2-12(3-5-13)7-10-16-11-9-15-8-6-14(16)17/h2-5,15H,6-11H2,1H3
InChIKeyHYSOWFUPPMFACL-UHFFFAOYSA-N
XLogP1.06
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[4-(4-methoxyphenoxy)phenyl]ethyl]piperazine
CID 82308956
4-[(4-methoxyphenyl)methyl]-6,6-dimethyl-1,4-diazepan-5-one
CID 115100594
4-[2-(3-bromophenyl)ethyl]-1,4-diazepan-5-one
CID 82308154
4-[(4-methylphenyl)methyl]-1,4-diazepan-5-one
CID 53409912
3-[2-(4-methoxyphenyl)ethyl]-1,3-oxazinan-2-one
CID 101496392
1-[2-(4-methoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168708660
2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
CID 45074122
1-[1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carbonyl]-1,4-diazepan-5-one
CID 72899093
(5S)-5-(4-acetylpiperazine-1-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]piperidin-2-one
CID 26334745
2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 68868109
2-[(4-methoxyphenyl)methyl]pyrazolidin-3-one
CID 105458883
(3R)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 972679

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one?
The IUPAC name of 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one (CID 82296397) is 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one is COc1ccc(CCN2CCNCCC2=O)cc1.
What is the InChIKey of 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one?
The InChIKey is HYSOWFUPPMFACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-18-13-4-2-12(3-5-13)7-10-16-11-9-15-8-6-14(16)17/h2-5,15H,6-11H2,1H3.
What are the key properties of 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one?
4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one has a molecular weight of 248.33 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one is sourced from PubChem (CID 82296397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).