4-(3-bromo-4-methylphenyl)-3-(2-hydroxyethyl)-1,4-diazepan-2-one

C14H19BrN2O2 — CID 84608009

IUPAC4-(3-bromo-4-methylphenyl)-3-(2-hydroxyethyl)-1,4-diazepan-2-one
SMILESCc1ccc(N2CCCNC(=O)C2CCO)cc1Br
InChIInChI=1S/C14H19BrN2O2/c1-10-3-4-11(9-12(10)15)17-7-2-6-16-14(19)13(17)5-8-18/h3-4,9,13,18H,2,5-8H2,1H3,(H,16,19)
InChIKeyKPRUBZBHZFAWQZ-UHFFFAOYSA-N
MW327.22 g/mol
LogP1.83
Rot. Bonds3

About 4-(3-bromo-4-methylphenyl)-3-(2-hydroxyethyl)-1,4-diazepan-2-one

4-(3-bromo-4-methylphenyl)-3-(2-hydroxyethyl)-1,4-diazepan-2-one (PubChem CID 84608009) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 4-(3-bromo-4-methylphenyl)-3-(2-hydroxyethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(3-bromo-4-methylphenyl)-3-(2-hydroxyethyl)-1,4-diazepan-2-one
PubChem CID84608009
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name4-(3-bromo-4-methylphenyl)-3-(2-hydroxyethyl)-1,4-diazepan-2-one
SMILESCc1ccc(N2CCCNC(=O)C2CCO)cc1Br
InChIInChI=1S/C14H19BrN2O2/c1-10-3-4-11(9-12(10)15)17-7-2-6-16-14(19)13(17)5-8-18/h3-4,9,13,18H,2,5-8H2,1H3,(H,16,19)
InChIKeyKPRUBZBHZFAWQZ-UHFFFAOYSA-N
XLogP1.83
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-methylphenyl)-2-methyl-1,4-diazepane
CID 82307433
3-(2-aminoethyl)-4-(3-bromo-4-methylphenyl)-5-methylpiperazin-2-one
CID 84606875
2-[1-(4-bromo-2-methylphenyl)-3-oxo-1,4-diazepan-2-yl]acetonitrile
CID 84604852
2-[1-(3-bromo-4-methylphenyl)-5-methyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604826
4-(4-bromophenyl)-3-(2-hydroxyethyl)-7-methyl-1,4-diazepan-2-one
CID 84608114
2-[1-(3-bromo-4-methylphenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84610671
1-(3-bromo-4-methylphenyl)-3-(hydroxymethyl)-4,6-dimethylpiperazin-2-one
CID 84607852
[1-(3-bromo-4-methylphenyl)piperidin-4-yl]methanol
CID 117027951
4-(4-bromophenyl)-3-(2-hydroxyethyl)-6,6-dimethylpiperazin-2-one
CID 84607929
2-[1-(3-chloro-4-methylphenyl)pyrrolidin-2-yl]ethanol
CID 117028541
2-[1-(4-bromo-3-methylphenyl)-1,4-diazepan-2-yl]acetic acid
CID 84608016
(3S)-3-(2-hydroxyethyl)-4-(4-methoxy-3,5-dimethylbenzoyl)piperazin-2-one
CID 95200368

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-methylphenyl)-3-(2-hydroxyethyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(3-bromo-4-methylphenyl)-3-(2-hydroxyethyl)-1,4-diazepan-2-one (CID 84608009) is 4-(3-bromo-4-methylphenyl)-3-(2-hydroxyethyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(3-bromo-4-methylphenyl)-3-(2-hydroxyethyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(3-bromo-4-methylphenyl)-3-(2-hydroxyethyl)-1,4-diazepan-2-one is Cc1ccc(N2CCCNC(=O)C2CCO)cc1Br.
What is the InChIKey of 4-(3-bromo-4-methylphenyl)-3-(2-hydroxyethyl)-1,4-diazepan-2-one?
The InChIKey is KPRUBZBHZFAWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-10-3-4-11(9-12(10)15)17-7-2-6-16-14(19)13(17)5-8-18/h3-4,9,13,18H,2,5-8H2,1H3,(H,16,19).
What are the key properties of 4-(3-bromo-4-methylphenyl)-3-(2-hydroxyethyl)-1,4-diazepan-2-one?
4-(3-bromo-4-methylphenyl)-3-(2-hydroxyethyl)-1,4-diazepan-2-one has a molecular weight of 327.22 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-methylphenyl)-3-(2-hydroxyethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 84608009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).