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

C14H20N2O — CID 82289755

IUPAC1-[2-(2-methylphenyl)ethyl]-1,4-diazepan-2-one
SMILESCc1ccccc1CCN1CCCNCC1=O
InChIInChI=1S/C14H20N2O/c1-12-5-2-3-6-13(12)7-10-16-9-4-8-15-11-14(16)17/h2-3,5-6,15H,4,7-11H2,1H3
InChIKeyVVHIFCIPUSNMJO-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.36
Rot. Bonds3

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

1-[2-(2-methylphenyl)ethyl]-1,4-diazepan-2-one (PubChem CID 82289755) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 1-[2-(2-methylphenyl)ethyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-[2-(2-methylphenyl)ethyl]-1,4-diazepan-2-one
PubChem CID82289755
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name1-[2-(2-methylphenyl)ethyl]-1,4-diazepan-2-one
SMILESCc1ccccc1CCN1CCCNCC1=O
InChIInChI=1S/C14H20N2O/c1-12-5-2-3-6-13(12)7-10-16-9-4-8-15-11-14(16)17/h2-3,5-6,15H,4,7-11H2,1H3
InChIKeyVVHIFCIPUSNMJO-UHFFFAOYSA-N
XLogP1.36
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-2-one
CID 65361855
1-(2-methylphenyl)-1,4-diazepan-2-one
CID 82282881
2-[2-(2-methylphenyl)ethyl]diazinan-3-one
CID 105472933
1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepan-2-one
CID 65362281
1-(2-phenylbutyl)-1,4-diazepan-2-one
CID 142705164
1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1,4-diazepan-2-one
CID 82304426
1-[2-(2-methylphenyl)ethyl]-3-(propan-2-ylamino)piperidin-2-one
CID 79754766
3-amino-1-[2-(2-methylphenyl)ethyl]pyrrolidin-2-one
CID 79749381
2-[2-(2-methylphenyl)ethyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79925710
1-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-2-one
CID 65362060
2-(1,4-diazepan-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]ethanamine
CID 62833835
5-(2-oxo-1,4-diazepan-1-yl)pentanenitrile
CID 65362229

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylphenyl)ethyl]-1,4-diazepan-2-one?
The IUPAC name of 1-[2-(2-methylphenyl)ethyl]-1,4-diazepan-2-one (CID 82289755) is 1-[2-(2-methylphenyl)ethyl]-1,4-diazepan-2-one.
What is the SMILES notation for 1-[2-(2-methylphenyl)ethyl]-1,4-diazepan-2-one?
The canonical SMILES for 1-[2-(2-methylphenyl)ethyl]-1,4-diazepan-2-one is Cc1ccccc1CCN1CCCNCC1=O.
What is the InChIKey of 1-[2-(2-methylphenyl)ethyl]-1,4-diazepan-2-one?
The InChIKey is VVHIFCIPUSNMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-12-5-2-3-6-13(12)7-10-16-9-4-8-15-11-14(16)17/h2-3,5-6,15H,4,7-11H2,1H3.
What are the key properties of 1-[2-(2-methylphenyl)ethyl]-1,4-diazepan-2-one?
1-[2-(2-methylphenyl)ethyl]-1,4-diazepan-2-one has a molecular weight of 232.33 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylphenyl)ethyl]-1,4-diazepan-2-one is sourced from PubChem (CID 82289755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).