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

C15H19BrN2O2 — CID 64970829

IUPAC1-(3-bromo-4-methylphenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
SMILESCc1ccc(N2CCC(=O)NC(C(C)C)C2=O)cc1Br
InChIInChI=1S/C15H19BrN2O2/c1-9(2)14-15(20)18(7-6-13(19)17-14)11-5-4-10(3)12(16)8-11/h4-5,8-9,14H,6-7H2,1-3H3,(H,17,19)
InChIKeyFCSFQLYLEMRTFJ-UHFFFAOYSA-N
MW339.23 g/mol
LogP2.64
Rot. Bonds2

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

1-(3-bromo-4-methylphenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione (PubChem CID 64970829) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
PubChem CID64970829
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC Name1-(3-bromo-4-methylphenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
SMILESCc1ccc(N2CCC(=O)NC(C(C)C)C2=O)cc1Br
InChIInChI=1S/C15H19BrN2O2/c1-9(2)14-15(20)18(7-6-13(19)17-14)11-5-4-10(3)12(16)8-11/h4-5,8-9,14H,6-7H2,1-3H3,(H,17,19)
InChIKeyFCSFQLYLEMRTFJ-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-propan-2-yl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione
CID 64959975
3-propan-2-yl-1-(4-propan-2-ylphenyl)-1,4-diazepane-2,5-dione
CID 64956447
1-(4-bromo-3-methylphenyl)-3-propan-2-ylpiperazine-2,5-dione
CID 64962128
1-(2,5-dibromophenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 64964250
1-(4-methyl-3-pyridinyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 64970731
2-(3-bromo-4-methylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79945137
1-(3-bromo-4-methylphenyl)-3-(2-methylpropyl)piperazine-2,5-dione
CID 64970831
1-(3-bromo-4-methylphenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
CID 64970822
1-(3-bromo-4-methylphenyl)-3,3-diethyl-1,4-diazepane-2,5-dione
CID 64970666
1-(3-bromo-5-methylphenyl)-3-butan-2-yl-1,4-diazepane-2,5-dione
CID 107580303
1-(4-chloro-2-fluorophenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 64965228
1-(2-bromophenyl)-3-propan-2-ylpiperazine-2,5-dione
CID 64962438

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione (CID 64970829) is 1-(3-bromo-4-methylphenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione is Cc1ccc(N2CCC(=O)NC(C(C)C)C2=O)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione?
The InChIKey is FCSFQLYLEMRTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c1-9(2)14-15(20)18(7-6-13(19)17-14)11-5-4-10(3)12(16)8-11/h4-5,8-9,14H,6-7H2,1-3H3,(H,17,19).
What are the key properties of 1-(3-bromo-4-methylphenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione?
1-(3-bromo-4-methylphenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione has a molecular weight of 339.23 g/mol, XLogP of 2.64, 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-propan-2-yl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64970829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).