1-(4-bromophenyl)-3-(2-hydroxyethyl)-6-methyl-1,4-diazepan-2-one

C14H19BrN2O2 — CID 84608069

IUPAC1-(4-bromophenyl)-3-(2-hydroxyethyl)-6-methyl-1,4-diazepan-2-one
SMILESCC1CNC(CCO)C(=O)N(c2ccc(Br)cc2)C1
InChIInChI=1S/C14H19BrN2O2/c1-10-8-16-13(6-7-18)14(19)17(9-10)12-4-2-11(15)3-5-12/h2-5,10,13,16,18H,6-9H2,1H3
InChIKeyJHNVSLUMGSAEER-UHFFFAOYSA-N
MW327.22 g/mol
LogP1.77
Rot. Bonds3

About 1-(4-bromophenyl)-3-(2-hydroxyethyl)-6-methyl-1,4-diazepan-2-one

1-(4-bromophenyl)-3-(2-hydroxyethyl)-6-methyl-1,4-diazepan-2-one (PubChem CID 84608069) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(2-hydroxyethyl)-6-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(2-hydroxyethyl)-6-methyl-1,4-diazepan-2-one
PubChem CID84608069
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name1-(4-bromophenyl)-3-(2-hydroxyethyl)-6-methyl-1,4-diazepan-2-one
SMILESCC1CNC(CCO)C(=O)N(c2ccc(Br)cc2)C1
InChIInChI=1S/C14H19BrN2O2/c1-10-8-16-13(6-7-18)14(19)17(9-10)12-4-2-11(15)3-5-12/h2-5,10,13,16,18H,6-9H2,1H3
InChIKeyJHNVSLUMGSAEER-UHFFFAOYSA-N
XLogP1.77
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 ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(2-hydroxyethyl)-6-methyl-1,4-diazepan-2-one?
The IUPAC name of 1-(4-bromophenyl)-3-(2-hydroxyethyl)-6-methyl-1,4-diazepan-2-one (CID 84608069) is 1-(4-bromophenyl)-3-(2-hydroxyethyl)-6-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-(2-hydroxyethyl)-6-methyl-1,4-diazepan-2-one?
The canonical SMILES for 1-(4-bromophenyl)-3-(2-hydroxyethyl)-6-methyl-1,4-diazepan-2-one is CC1CNC(CCO)C(=O)N(c2ccc(Br)cc2)C1.
What is the InChIKey of 1-(4-bromophenyl)-3-(2-hydroxyethyl)-6-methyl-1,4-diazepan-2-one?
The InChIKey is JHNVSLUMGSAEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-10-8-16-13(6-7-18)14(19)17(9-10)12-4-2-11(15)3-5-12/h2-5,10,13,16,18H,6-9H2,1H3.
What are the key properties of 1-(4-bromophenyl)-3-(2-hydroxyethyl)-6-methyl-1,4-diazepan-2-one?
1-(4-bromophenyl)-3-(2-hydroxyethyl)-6-methyl-1,4-diazepan-2-one has a molecular weight of 327.22 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(2-hydroxyethyl)-6-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 84608069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).