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

C17H24N2O2 — CID 79445452

IUPAC3-benzyl-1-butan-2-yl-7-methyl-1,4-diazepane-2,5-dione
SMILESCCC(C)N1C(=O)C(Cc2ccccc2)NC(=O)CC1C
InChIInChI=1S/C17H24N2O2/c1-4-12(2)19-13(3)10-16(20)18-15(17(19)21)11-14-8-6-5-7-9-14/h5-9,12-13,15H,4,10-11H2,1-3H3,(H,18,20)
InChIKeyKXIBZGNGGNQHMC-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.13
Rot. Bonds4

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

3-benzyl-1-butan-2-yl-7-methyl-1,4-diazepane-2,5-dione (PubChem CID 79445452) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-benzyl-1-butan-2-yl-7-methyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-benzyl-1-butan-2-yl-7-methyl-1,4-diazepane-2,5-dione
PubChem CID79445452
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name3-benzyl-1-butan-2-yl-7-methyl-1,4-diazepane-2,5-dione
SMILESCCC(C)N1C(=O)C(Cc2ccccc2)NC(=O)CC1C
InChIInChI=1S/C17H24N2O2/c1-4-12(2)19-13(3)10-16(20)18-15(17(19)21)11-14-8-6-5-7-9-14/h5-9,12-13,15H,4,10-11H2,1-3H3,(H,18,20)
InChIKeyKXIBZGNGGNQHMC-UHFFFAOYSA-N
XLogP2.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-benzyl-7-methyl-1-propan-2-yl-1,4-diazepane-2,5-dione
CID 64883140
5-benzyl-3-butan-2-yl-2-propan-2-ylimidazolidin-4-one
CID 83239760
3-benzyl-1-cyclobutylpiperazine-2,5-dione
CID 64969345
3-benzyl-1-(2-methylcyclopropyl)-1,4-diazepane-2,5-dione
CID 64969237
5-benzyl-3-(dicyclopropylmethyl)-2-methylimidazolidin-4-one
CID 83252653
(5R)-4-benzyl-5-methylpyrrolidin-2-one
CID 154981425
5-benzyl-3-hexan-2-yl-2-methylimidazolidin-4-one
CID 83253722
3-butan-2-yl-7-methyl-1-propan-2-yl-1,4-diazepane-2,5-dione
CID 64881975
(5S)-5-benzylpyrrolidine-2,4-dione
CID 82404721
1-(4-methoxybutan-2-yl)-7-methyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 116500153
5-benzyl-3-hexan-2-ylimidazolidin-4-one
CID 83254120
(3R,7S,10R,14S)-7,14-dibenzyl-3,10-bis(sulfanylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone
CID 167097692

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-butan-2-yl-7-methyl-1,4-diazepane-2,5-dione?
The IUPAC name of 3-benzyl-1-butan-2-yl-7-methyl-1,4-diazepane-2,5-dione (CID 79445452) is 3-benzyl-1-butan-2-yl-7-methyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-benzyl-1-butan-2-yl-7-methyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-benzyl-1-butan-2-yl-7-methyl-1,4-diazepane-2,5-dione is CCC(C)N1C(=O)C(Cc2ccccc2)NC(=O)CC1C.
What is the InChIKey of 3-benzyl-1-butan-2-yl-7-methyl-1,4-diazepane-2,5-dione?
The InChIKey is KXIBZGNGGNQHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-4-12(2)19-13(3)10-16(20)18-15(17(19)21)11-14-8-6-5-7-9-14/h5-9,12-13,15H,4,10-11H2,1-3H3,(H,18,20).
What are the key properties of 3-benzyl-1-butan-2-yl-7-methyl-1,4-diazepane-2,5-dione?
3-benzyl-1-butan-2-yl-7-methyl-1,4-diazepane-2,5-dione has a molecular weight of 288.39 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-butan-2-yl-7-methyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 79445452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).