1-methyl-4-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1,4-diazepan-2-one

C17H24N2O2 — CID 102889618

IUPAC1-methyl-4-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1,4-diazepan-2-one
SMILESCc1cc(C)c(C(=O)CN2CCCN(C)C(=O)C2)cc1C
InChIInChI=1S/C17H24N2O2/c1-12-8-14(3)15(9-13(12)2)16(20)10-19-7-5-6-18(4)17(21)11-19/h8-9H,5-7,10-11H2,1-4H3
InChIKeyNOOQVLRESKVWMA-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.96
Rot. Bonds3

About 1-methyl-4-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1,4-diazepan-2-one

1-methyl-4-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1,4-diazepan-2-one (PubChem CID 102889618) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-methyl-4-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-methyl-4-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1,4-diazepan-2-one
PubChem CID102889618
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name1-methyl-4-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1,4-diazepan-2-one
SMILESCc1cc(C)c(C(=O)CN2CCCN(C)C(=O)C2)cc1C
InChIInChI=1S/C17H24N2O2/c1-12-8-14(3)15(9-13(12)2)16(20)10-19-7-5-6-18(4)17(21)11-19/h8-9H,5-7,10-11H2,1-4H3
InChIKeyNOOQVLRESKVWMA-UHFFFAOYSA-N
XLogP1.96
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(2,5-difluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one
CID 102889579
2-(4-methyl-3-oxo-1,4-diazepan-1-yl)acetic acid
CID 102889426
4-[2-(4-fluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one
CID 102889587
4-(3,3-dimethyl-2-oxobutyl)-1-methyl-1,4-diazepan-2-one
CID 102889641
4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-1-methylpiperazin-2-one
CID 64694097
2-morpholin-4-yl-1-(2,4,5-trimethylphenyl)ethanone
CID 43219459
4-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one
CID 102889619
2-(4-propan-2-ylpiperazin-1-yl)-1-(2,4,5-trimethylphenyl)ethanone
CID 43797246
1-(2-bromo-4,5-dimethylphenyl)-2-pyrrolidin-1-ylethanone
CID 83988263
2-[3-(methoxymethyl)piperidin-1-yl]-1-(2,4,5-trimethylphenyl)ethanone
CID 106587762
2-fluoro-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzoic acid
CID 106699434
1-methyl-4-(5-oxohexyl)-1,4-diazepan-2-one
CID 102889650

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1,4-diazepan-2-one?
The IUPAC name of 1-methyl-4-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1,4-diazepan-2-one (CID 102889618) is 1-methyl-4-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1,4-diazepan-2-one.
What is the SMILES notation for 1-methyl-4-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1,4-diazepan-2-one?
The canonical SMILES for 1-methyl-4-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1,4-diazepan-2-one is Cc1cc(C)c(C(=O)CN2CCCN(C)C(=O)C2)cc1C.
What is the InChIKey of 1-methyl-4-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1,4-diazepan-2-one?
The InChIKey is NOOQVLRESKVWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-12-8-14(3)15(9-13(12)2)16(20)10-19-7-5-6-18(4)17(21)11-19/h8-9H,5-7,10-11H2,1-4H3.
What are the key properties of 1-methyl-4-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1,4-diazepan-2-one?
1-methyl-4-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1,4-diazepan-2-one has a molecular weight of 288.39 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1,4-diazepan-2-one is sourced from PubChem (CID 102889618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).