1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-1,4-diazepan-5-one

C15H20N2O2 — CID 63003974

IUPAC1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-1,4-diazepan-5-one
SMILESCc1ccc(C(=O)CN2CCNC(=O)CC2)cc1C
InChIInChI=1S/C15H20N2O2/c1-11-3-4-13(9-12(11)2)14(18)10-17-7-5-15(19)16-6-8-17/h3-4,9H,5-8,10H2,1-2H3,(H,16,19)
InChIKeyOQFCVWPVTBHHFK-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.31
Rot. Bonds3

About 1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-1,4-diazepan-5-one

1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-1,4-diazepan-5-one (PubChem CID 63003974) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-1,4-diazepan-5-one
PubChem CID63003974
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-1,4-diazepan-5-one
SMILESCc1ccc(C(=O)CN2CCNC(=O)CC2)cc1C
InChIInChI=1S/C15H20N2O2/c1-11-3-4-13(9-12(11)2)14(18)10-17-7-5-15(19)16-6-8-17/h3-4,9H,5-8,10H2,1-2H3,(H,16,19)
InChIKeyOQFCVWPVTBHHFK-UHFFFAOYSA-N
XLogP1.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-phenacyl-1,4-diazepan-5-one
CID 63004139
1-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-5-one
CID 63004144
1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-1,4-diazepan-5-one
CID 55133730
1-(3,4-dimethylphenyl)-4-(3-oxopiperazin-1-yl)butane-1,4-dione
CID 31097688
4-[2-(3-methylphenyl)-2-oxoethyl]piperazin-2-one
CID 62052117
4-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]piperazin-2-one
CID 60680385
1-(2-oxo-2-thiophen-2-ylethyl)-1,4-diazepan-5-one
CID 63002735
1-[2-(furan-2-yl)-2-oxoethyl]-1,4-diazepan-5-one
CID 63002909
4-[2-(4-hydroxyphenyl)-2-oxoethyl]piperazin-2-one
CID 60680436
2-(3-aminopyrrolidin-1-yl)-1-(3,4-dimethylphenyl)ethanone
CID 56828796
2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82857026
1-(3,4-dimethylphenyl)-2-[4-(2-hydroxyethoxy)piperidin-1-yl]ethanone
CID 82016086

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-1,4-diazepan-5-one (CID 63003974) is 1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-1,4-diazepan-5-one is Cc1ccc(C(=O)CN2CCNC(=O)CC2)cc1C.
What is the InChIKey of 1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-1,4-diazepan-5-one?
The InChIKey is OQFCVWPVTBHHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-11-3-4-13(9-12(11)2)14(18)10-17-7-5-15(19)16-6-8-17/h3-4,9H,5-8,10H2,1-2H3,(H,16,19).
What are the key properties of 1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-1,4-diazepan-5-one?
1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-1,4-diazepan-5-one has a molecular weight of 260.34 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-1,4-diazepan-5-one is sourced from PubChem (CID 63003974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).