1-(3-ethylphenyl)-3-methyl-1,4-diazepane-2,5-dione

C14H18N2O2 — CID 64959166

IUPAC1-(3-ethylphenyl)-3-methyl-1,4-diazepane-2,5-dione
SMILESCCc1cccc(N2CCC(=O)NC(C)C2=O)c1
InChIInChI=1S/C14H18N2O2/c1-3-11-5-4-6-12(9-11)16-8-7-13(17)15-10(2)14(16)18/h4-6,9-10H,3,7-8H2,1-2H3,(H,15,17)
InChIKeyYVOJLLPANKCTRJ-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.49
Rot. Bonds2

About 1-(3-ethylphenyl)-3-methyl-1,4-diazepane-2,5-dione

1-(3-ethylphenyl)-3-methyl-1,4-diazepane-2,5-dione (PubChem CID 64959166) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-3-methyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(3-ethylphenyl)-3-methyl-1,4-diazepane-2,5-dione
PubChem CID64959166
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-(3-ethylphenyl)-3-methyl-1,4-diazepane-2,5-dione
SMILESCCc1cccc(N2CCC(=O)NC(C)C2=O)c1
InChIInChI=1S/C14H18N2O2/c1-3-11-5-4-6-12(9-11)16-8-7-13(17)15-10(2)14(16)18/h4-6,9-10H,3,7-8H2,1-2H3,(H,15,17)
InChIKeyYVOJLLPANKCTRJ-UHFFFAOYSA-N
XLogP1.49
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-1-(3-ethylphenyl)pyrrolidin-2-one
CID 63789981
1-(3-ethylphenyl)-1,4-diazepane-2,5-dione
CID 64959098
3,3-diethyl-1-(3-ethylphenyl)-1,4-diazepane-2,5-dione
CID 64959142
2-(3-ethylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79944180
3-butan-2-yl-1-(3-ethylphenyl)piperazine-2,5-dione
CID 64959213
(3S)-3-acetyl-1-(3-ethylphenyl)piperidin-2-one
CID 125457469
3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione
CID 64959856
ethane;1-(3-ethylphenyl)piperidin-2-one
CID 171523765
3-methyl-1-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,4-diazepane-2,5-dione
CID 64957081
1-[2-(methoxymethyl)phenyl]-3-methyl-1,4-diazepane-2,5-dione
CID 64965372
1-(3-iodophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 64962688
3-propan-2-yl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione
CID 64959975

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-3-methyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(3-ethylphenyl)-3-methyl-1,4-diazepane-2,5-dione (CID 64959166) is 1-(3-ethylphenyl)-3-methyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(3-ethylphenyl)-3-methyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(3-ethylphenyl)-3-methyl-1,4-diazepane-2,5-dione is CCc1cccc(N2CCC(=O)NC(C)C2=O)c1.
What is the InChIKey of 1-(3-ethylphenyl)-3-methyl-1,4-diazepane-2,5-dione?
The InChIKey is YVOJLLPANKCTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-3-11-5-4-6-12(9-11)16-8-7-13(17)15-10(2)14(16)18/h4-6,9-10H,3,7-8H2,1-2H3,(H,15,17).
What are the key properties of 1-(3-ethylphenyl)-3-methyl-1,4-diazepane-2,5-dione?
1-(3-ethylphenyl)-3-methyl-1,4-diazepane-2,5-dione has a molecular weight of 246.31 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-3-methyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64959166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).