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

C15H18BrClN2O2 — CID 104725412

IUPAC1-(2-bromo-5-chloro-4-methylphenyl)-3-propyl-1,4-diazepane-2,5-dione
SMILESCCCC1NC(=O)CCN(c2cc(Cl)c(C)cc2Br)C1=O
InChIInChI=1S/C15H18BrClN2O2/c1-3-4-12-15(21)19(6-5-14(20)18-12)13-8-11(17)9(2)7-10(13)16/h7-8,12H,3-6H2,1-2H3,(H,18,20)
InChIKeyCDZODNIJQDLONZ-UHFFFAOYSA-N
MW373.68 g/mol
LogP3.43
Rot. Bonds3

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

1-(2-bromo-5-chloro-4-methylphenyl)-3-propyl-1,4-diazepane-2,5-dione (PubChem CID 104725412) has the molecular formula C15H18BrClN2O2 and a molecular weight of 373.68 g/mol. Its IUPAC name is 1-(2-bromo-5-chloro-4-methylphenyl)-3-propyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(2-bromo-5-chloro-4-methylphenyl)-3-propyl-1,4-diazepane-2,5-dione
PubChem CID104725412
Molecular FormulaC15H18BrClN2O2
Molecular Weight373.68 g/mol
Exact Mass372.02
IUPAC Name1-(2-bromo-5-chloro-4-methylphenyl)-3-propyl-1,4-diazepane-2,5-dione
SMILESCCCC1NC(=O)CCN(c2cc(Cl)c(C)cc2Br)C1=O
InChIInChI=1S/C15H18BrClN2O2/c1-3-4-12-15(21)19(6-5-14(20)18-12)13-8-11(17)9(2)7-10(13)16/h7-8,12H,3-6H2,1-2H3,(H,18,20)
InChIKeyCDZODNIJQDLONZ-UHFFFAOYSA-N
XLogP3.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.68
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-2,4-difluorophenyl)-3-propyl-1,4-diazepane-2,5-dione
CID 102855276
1-(2,5-difluoro-4-methylphenyl)-3-propyl-1,4-diazepane-2,5-dione
CID 103587690
1-(4-methyl-3-pyridinyl)-3-propyl-1,4-diazepane-2,5-dione
CID 64970685
3-ethyl-1-(2,4,5-trichlorophenyl)-1,4-diazepane-2,5-dione
CID 64961977
3-propyl-1-(2,3,5-trifluorophenyl)-1,4-diazepane-2,5-dione
CID 64969881
1-(2-bromo-5-chloro-4-methylphenyl)-3-(propylamino)piperidin-2-one
CID 104725316
1-(2-bromo-5-chloro-4-methylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 104725437
1-(2-bromo-5-chloro-4-methylphenyl)-3-methylpiperazine-2,5-dione
CID 104725428
1-(4-bromo-2-methylphenyl)-3-ethyl-1,4-diazepane-2,5-dione
CID 64962609
1-(2-bromo-5-chloro-4-methylphenyl)-3-(methylamino)piperidin-2-one
CID 113445697
1-(5-bromo-4-fluoro-2-methylphenyl)-3-propylpiperazine-2,5-dione
CID 107594321
1-(2-ethoxyphenyl)-3-propyl-1,4-diazepane-2,5-dione
CID 64957042

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-chloro-4-methylphenyl)-3-propyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(2-bromo-5-chloro-4-methylphenyl)-3-propyl-1,4-diazepane-2,5-dione (CID 104725412) is 1-(2-bromo-5-chloro-4-methylphenyl)-3-propyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(2-bromo-5-chloro-4-methylphenyl)-3-propyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(2-bromo-5-chloro-4-methylphenyl)-3-propyl-1,4-diazepane-2,5-dione is CCCC1NC(=O)CCN(c2cc(Cl)c(C)cc2Br)C1=O.
What is the InChIKey of 1-(2-bromo-5-chloro-4-methylphenyl)-3-propyl-1,4-diazepane-2,5-dione?
The InChIKey is CDZODNIJQDLONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClN2O2/c1-3-4-12-15(21)19(6-5-14(20)18-12)13-8-11(17)9(2)7-10(13)16/h7-8,12H,3-6H2,1-2H3,(H,18,20).
What are the key properties of 1-(2-bromo-5-chloro-4-methylphenyl)-3-propyl-1,4-diazepane-2,5-dione?
1-(2-bromo-5-chloro-4-methylphenyl)-3-propyl-1,4-diazepane-2,5-dione has a molecular weight of 373.68 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-chloro-4-methylphenyl)-3-propyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 104725412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).