1-(3-bromo-5-methylphenyl)-3-butan-2-yl-1,4-diazepane-2,5-dione

C16H21BrN2O2 — CID 107580303

IUPAC1-(3-bromo-5-methylphenyl)-3-butan-2-yl-1,4-diazepane-2,5-dione
SMILESCCC(C)C1NC(=O)CCN(c2cc(C)cc(Br)c2)C1=O
InChIInChI=1S/C16H21BrN2O2/c1-4-11(3)15-16(21)19(6-5-14(20)18-15)13-8-10(2)7-12(17)9-13/h7-9,11,15H,4-6H2,1-3H3,(H,18,20)
InChIKeyRDTZFJXRLMRCPU-UHFFFAOYSA-N
MW353.26 g/mol
LogP3.03
Rot. Bonds3

About 1-(3-bromo-5-methylphenyl)-3-butan-2-yl-1,4-diazepane-2,5-dione

1-(3-bromo-5-methylphenyl)-3-butan-2-yl-1,4-diazepane-2,5-dione (PubChem CID 107580303) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 1-(3-bromo-5-methylphenyl)-3-butan-2-yl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(3-bromo-5-methylphenyl)-3-butan-2-yl-1,4-diazepane-2,5-dione
PubChem CID107580303
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name1-(3-bromo-5-methylphenyl)-3-butan-2-yl-1,4-diazepane-2,5-dione
SMILESCCC(C)C1NC(=O)CCN(c2cc(C)cc(Br)c2)C1=O
InChIInChI=1S/C16H21BrN2O2/c1-4-11(3)15-16(21)19(6-5-14(20)18-15)13-8-10(2)7-12(17)9-13/h7-9,11,15H,4-6H2,1-3H3,(H,18,20)
InChIKeyRDTZFJXRLMRCPU-UHFFFAOYSA-N
XLogP3.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3-bromo-5-methylphenyl)-3-butan-2-yl-1,4-diazepane-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-methylphenyl)-3-butan-2-yl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(3-bromo-5-methylphenyl)-3-butan-2-yl-1,4-diazepane-2,5-dione (CID 107580303) is 1-(3-bromo-5-methylphenyl)-3-butan-2-yl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(3-bromo-5-methylphenyl)-3-butan-2-yl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(3-bromo-5-methylphenyl)-3-butan-2-yl-1,4-diazepane-2,5-dione is CCC(C)C1NC(=O)CCN(c2cc(C)cc(Br)c2)C1=O.
What is the InChIKey of 1-(3-bromo-5-methylphenyl)-3-butan-2-yl-1,4-diazepane-2,5-dione?
The InChIKey is RDTZFJXRLMRCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-4-11(3)15-16(21)19(6-5-14(20)18-15)13-8-10(2)7-12(17)9-13/h7-9,11,15H,4-6H2,1-3H3,(H,18,20).
What are the key properties of 1-(3-bromo-5-methylphenyl)-3-butan-2-yl-1,4-diazepane-2,5-dione?
1-(3-bromo-5-methylphenyl)-3-butan-2-yl-1,4-diazepane-2,5-dione has a molecular weight of 353.26 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-methylphenyl)-3-butan-2-yl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 107580303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).