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

C16H21BrN2O2 — CID 64970666

IUPAC1-(3-bromo-4-methylphenyl)-3,3-diethyl-1,4-diazepane-2,5-dione
SMILESCCC1(CC)NC(=O)CCN(c2ccc(C)c(Br)c2)C1=O
InChIInChI=1S/C16H21BrN2O2/c1-4-16(5-2)15(21)19(9-8-14(20)18-16)12-7-6-11(3)13(17)10-12/h6-7,10H,4-5,8-9H2,1-3H3,(H,18,20)
InChIKeyBTQNAWJTYLUPEZ-UHFFFAOYSA-N
MW353.26 g/mol
LogP3.17
Rot. Bonds3

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

1-(3-bromo-4-methylphenyl)-3,3-diethyl-1,4-diazepane-2,5-dione (PubChem CID 64970666) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-3,3-diethyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-3,3-diethyl-1,4-diazepane-2,5-dione
PubChem CID64970666
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name1-(3-bromo-4-methylphenyl)-3,3-diethyl-1,4-diazepane-2,5-dione
SMILESCCC1(CC)NC(=O)CCN(c2ccc(C)c(Br)c2)C1=O
InChIInChI=1S/C16H21BrN2O2/c1-4-16(5-2)15(21)19(9-8-14(20)18-16)12-7-6-11(3)13(17)10-12/h6-7,10H,4-5,8-9H2,1-3H3,(H,18,20)
InChIKeyBTQNAWJTYLUPEZ-UHFFFAOYSA-N
XLogP3.17
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 ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-methylphenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
CID 64970822
3,3-diethyl-1-(3-ethylphenyl)-1,4-diazepane-2,5-dione
CID 64959142
1-(2-bromo-4-chlorophenyl)-3,3-diethyl-1,4-diazepane-2,5-dione
CID 81256348
1-(3,4-dimethylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 64958683
1-(4-bromophenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
CID 64962399
3,3-diethyl-1-(4-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione
CID 64970779
1-(3-bromo-4-methylphenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 64970829
1-(2-bromo-4-methylphenyl)-3,3-diethylpiperazine-2,5-dione
CID 64961939
1-(3-bromo-4-methylphenyl)-3,3,5-trimethyl-1,4-diazepan-2-one
CID 84606522
3,3-diethyl-1-(3-fluorophenyl)piperazine-2,5-dione
CID 64955543
1-(3-bromo-4-methylphenyl)-3-cyclopropyl-3-methylpiperazine-2,5-dione
CID 64970712
1-(4-butylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 64960648

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-3,3-diethyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-3,3-diethyl-1,4-diazepane-2,5-dione (CID 64970666) is 1-(3-bromo-4-methylphenyl)-3,3-diethyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-3,3-diethyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-3,3-diethyl-1,4-diazepane-2,5-dione is CCC1(CC)NC(=O)CCN(c2ccc(C)c(Br)c2)C1=O.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-3,3-diethyl-1,4-diazepane-2,5-dione?
The InChIKey is BTQNAWJTYLUPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-4-16(5-2)15(21)19(9-8-14(20)18-16)12-7-6-11(3)13(17)10-12/h6-7,10H,4-5,8-9H2,1-3H3,(H,18,20).
What are the key properties of 1-(3-bromo-4-methylphenyl)-3,3-diethyl-1,4-diazepane-2,5-dione?
1-(3-bromo-4-methylphenyl)-3,3-diethyl-1,4-diazepane-2,5-dione has a molecular weight of 353.26 g/mol, XLogP of 3.17, 3 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)-3,3-diethyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64970666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).