3-benzyl-7-methyl-1-propan-2-yl-1,4-diazepane-2,5-dione

C16H22N2O2 — CID 64883140

IUPAC3-benzyl-7-methyl-1-propan-2-yl-1,4-diazepane-2,5-dione
SMILESCC(C)N1C(=O)C(Cc2ccccc2)NC(=O)CC1C
InChIInChI=1S/C16H22N2O2/c1-11(2)18-12(3)9-15(19)17-14(16(18)20)10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H,17,19)
InChIKeyJBXCZXPSFPJBMW-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.74
Rot. Bonds3

About 3-benzyl-7-methyl-1-propan-2-yl-1,4-diazepane-2,5-dione

3-benzyl-7-methyl-1-propan-2-yl-1,4-diazepane-2,5-dione (PubChem CID 64883140) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-benzyl-7-methyl-1-propan-2-yl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-benzyl-7-methyl-1-propan-2-yl-1,4-diazepane-2,5-dione
PubChem CID64883140
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-benzyl-7-methyl-1-propan-2-yl-1,4-diazepane-2,5-dione
SMILESCC(C)N1C(=O)C(Cc2ccccc2)NC(=O)CC1C
InChIInChI=1S/C16H22N2O2/c1-11(2)18-12(3)9-15(19)17-14(16(18)20)10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H,17,19)
InChIKeyJBXCZXPSFPJBMW-UHFFFAOYSA-N
XLogP1.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-benzyl-1-butan-2-yl-7-methyl-1,4-diazepane-2,5-dione
CID 79445452
3-butan-2-yl-7-methyl-1-propan-2-yl-1,4-diazepane-2,5-dione
CID 64881975
3-benzyl-1-cyclobutylpiperazine-2,5-dione
CID 64969345
5-benzyl-3-(dicyclopropylmethyl)-2-methylimidazolidin-4-one
CID 83252653
3-benzyl-1-(2-methylcyclopropyl)-1,4-diazepane-2,5-dione
CID 64969237
(5R)-4-benzyl-5-methylpyrrolidin-2-one
CID 154981425
(5S)-5-benzylpyrrolidine-2,4-dione
CID 82404721
(3R,7S,10R,14S)-7,14-dibenzyl-3,10-bis(sulfanylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone
CID 167097692
(3S,6R,12R,15R,18R)-3,12-dibenzyl-15-methyl-1,4,10,13,16-pentazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone
CID 162933338
3-benzyl-1-(1-methylpyrazol-3-yl)piperazine-2,5-dione
CID 79781955
1-benzyl-3-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 59324773
(3S,6S,9S,12S)-3-benzyl-9-methyl-6-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 102296404

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-methyl-1-propan-2-yl-1,4-diazepane-2,5-dione?
The IUPAC name of 3-benzyl-7-methyl-1-propan-2-yl-1,4-diazepane-2,5-dione (CID 64883140) is 3-benzyl-7-methyl-1-propan-2-yl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-benzyl-7-methyl-1-propan-2-yl-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-benzyl-7-methyl-1-propan-2-yl-1,4-diazepane-2,5-dione is CC(C)N1C(=O)C(Cc2ccccc2)NC(=O)CC1C.
What is the InChIKey of 3-benzyl-7-methyl-1-propan-2-yl-1,4-diazepane-2,5-dione?
The InChIKey is JBXCZXPSFPJBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-11(2)18-12(3)9-15(19)17-14(16(18)20)10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H,17,19).
What are the key properties of 3-benzyl-7-methyl-1-propan-2-yl-1,4-diazepane-2,5-dione?
3-benzyl-7-methyl-1-propan-2-yl-1,4-diazepane-2,5-dione has a molecular weight of 274.36 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-methyl-1-propan-2-yl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64883140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).