1-(3-bromo-4-methylphenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione

C15H19BrN2O2 — CID 64970822

IUPAC1-(3-bromo-4-methylphenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
SMILESCCC1(C)NC(=O)CCN(c2ccc(C)c(Br)c2)C1=O
InChIInChI=1S/C15H19BrN2O2/c1-4-15(3)14(20)18(8-7-13(19)17-15)11-6-5-10(2)12(16)9-11/h5-6,9H,4,7-8H2,1-3H3,(H,17,19)
InChIKeyJJYMKSPNMQVOPW-UHFFFAOYSA-N
MW339.23 g/mol
LogP2.78
Rot. Bonds2

About 1-(3-bromo-4-methylphenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione

1-(3-bromo-4-methylphenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione (PubChem CID 64970822) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
PubChem CID64970822
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC Name1-(3-bromo-4-methylphenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
SMILESCCC1(C)NC(=O)CCN(c2ccc(C)c(Br)c2)C1=O
InChIInChI=1S/C15H19BrN2O2/c1-4-15(3)14(20)18(8-7-13(19)17-15)11-6-5-10(2)12(16)9-11/h5-6,9H,4,7-8H2,1-3H3,(H,17,19)
InChIKeyJJYMKSPNMQVOPW-UHFFFAOYSA-N
XLogP2.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3-bromo-4-methylphenyl)-3-ethyl-3-methyl-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-4-methylphenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione (CID 64970822) is 1-(3-bromo-4-methylphenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione is CCC1(C)NC(=O)CCN(c2ccc(C)c(Br)c2)C1=O.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione?
The InChIKey is JJYMKSPNMQVOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c1-4-15(3)14(20)18(8-7-13(19)17-15)11-6-5-10(2)12(16)9-11/h5-6,9H,4,7-8H2,1-3H3,(H,17,19).
What are the key properties of 1-(3-bromo-4-methylphenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione?
1-(3-bromo-4-methylphenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione has a molecular weight of 339.23 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64970822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).