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

C16H21BrN2O2 — CID 107640177

IUPAC1-(3-bromo-2-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
SMILESCc1c(Br)cccc1N1CCC(=O)NC(CC(C)C)C1=O
InChIInChI=1S/C16H21BrN2O2/c1-10(2)9-13-16(21)19(8-7-15(20)18-13)14-6-4-5-12(17)11(14)3/h4-6,10,13H,7-9H2,1-3H3,(H,18,20)
InChIKeyMKQKBQXAMYBWPX-UHFFFAOYSA-N
MW353.26 g/mol
LogP3.03
Rot. Bonds3

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

1-(3-bromo-2-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione (PubChem CID 107640177) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 1-(3-bromo-2-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(3-bromo-2-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
PubChem CID107640177
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name1-(3-bromo-2-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
SMILESCc1c(Br)cccc1N1CCC(=O)NC(CC(C)C)C1=O
InChIInChI=1S/C16H21BrN2O2/c1-10(2)9-13-16(21)19(8-7-15(20)18-13)14-6-4-5-12(17)11(14)3/h4-6,10,13H,7-9H2,1-3H3,(H,18,20)
InChIKeyMKQKBQXAMYBWPX-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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(3-bromo-2-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione (CID 107640177) is 1-(3-bromo-2-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(3-bromo-2-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(3-bromo-2-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione is Cc1c(Br)cccc1N1CCC(=O)NC(CC(C)C)C1=O.
What is the InChIKey of 1-(3-bromo-2-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione?
The InChIKey is MKQKBQXAMYBWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-10(2)9-13-16(21)19(8-7-15(20)18-13)14-6-4-5-12(17)11(14)3/h4-6,10,13H,7-9H2,1-3H3,(H,18,20).
What are the key properties of 1-(3-bromo-2-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione?
1-(3-bromo-2-methylphenyl)-3-(2-methylpropyl)-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-2-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 107640177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).