4-(2-bromophenyl)-7-methyl-3-(methylaminomethyl)-1,4-diazepan-2-one

C14H20BrN3O — CID 84607037

IUPAC4-(2-bromophenyl)-7-methyl-3-(methylaminomethyl)-1,4-diazepan-2-one
SMILESCNCC1C(=O)NC(C)CCN1c1ccccc1Br
InChIInChI=1S/C14H20BrN3O/c1-10-7-8-18(12-6-4-3-5-11(12)15)13(9-16-2)14(19)17-10/h3-6,10,13,16H,7-9H2,1-2H3,(H,17,19)
InChIKeyZDQSOHLOKYQAHX-UHFFFAOYSA-N
MW326.24 g/mol
LogP1.75
Rot. Bonds3

About 4-(2-bromophenyl)-7-methyl-3-(methylaminomethyl)-1,4-diazepan-2-one

4-(2-bromophenyl)-7-methyl-3-(methylaminomethyl)-1,4-diazepan-2-one (PubChem CID 84607037) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is 4-(2-bromophenyl)-7-methyl-3-(methylaminomethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(2-bromophenyl)-7-methyl-3-(methylaminomethyl)-1,4-diazepan-2-one
PubChem CID84607037
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC Name4-(2-bromophenyl)-7-methyl-3-(methylaminomethyl)-1,4-diazepan-2-one
SMILESCNCC1C(=O)NC(C)CCN1c1ccccc1Br
InChIInChI=1S/C14H20BrN3O/c1-10-7-8-18(12-6-4-3-5-11(12)15)13(9-16-2)14(19)17-10/h3-6,10,13,16H,7-9H2,1-2H3,(H,17,19)
InChIKeyZDQSOHLOKYQAHX-UHFFFAOYSA-N
XLogP1.75
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(2-bromophenyl)-3-oxopiperazin-2-yl]propanoic acid
CID 84607535
4-(4-bromophenyl)-3-(2-hydroxyethyl)-7-methyl-1,4-diazepan-2-one
CID 84608114
1-(2-bromophenyl)-N-ethyl-2,3-dimethylpiperidin-4-amine
CID 79396641
1-(2-bromophenyl)-2,3-dimethylpiperidin-4-amine
CID 79396789
1-(2-bromophenyl)-4-[3-(methylaminomethyl)piperidine-1-carbonyl]pyrrolidin-2-one;hydrochloride
CID 119395463
1-(2-bromophenyl)-2-methyl-1,5-diazocane
CID 117014767
N-methyl-1-[2-methyl-1-(2-methylphenyl)pyrrolidin-3-yl]methanamine
CID 117022670
2-[1-(2-bromophenyl)-6-methyl-3-oxopiperazin-2-yl]acetic acid
CID 84607556
1-(2-bromophenyl)-6-ethylpiperazine-2,5-dione
CID 64962424
methyl 1-(2-bromophenyl)pyrrolidine-3-carboxylate
CID 117028374
(2S)-2-(2-bromophenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 124685117
1-[1-(2-bromophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 115316542

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenyl)-7-methyl-3-(methylaminomethyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(2-bromophenyl)-7-methyl-3-(methylaminomethyl)-1,4-diazepan-2-one (CID 84607037) is 4-(2-bromophenyl)-7-methyl-3-(methylaminomethyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(2-bromophenyl)-7-methyl-3-(methylaminomethyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(2-bromophenyl)-7-methyl-3-(methylaminomethyl)-1,4-diazepan-2-one is CNCC1C(=O)NC(C)CCN1c1ccccc1Br.
What is the InChIKey of 4-(2-bromophenyl)-7-methyl-3-(methylaminomethyl)-1,4-diazepan-2-one?
The InChIKey is ZDQSOHLOKYQAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O/c1-10-7-8-18(12-6-4-3-5-11(12)15)13(9-16-2)14(19)17-10/h3-6,10,13,16H,7-9H2,1-2H3,(H,17,19).
What are the key properties of 4-(2-bromophenyl)-7-methyl-3-(methylaminomethyl)-1,4-diazepan-2-one?
4-(2-bromophenyl)-7-methyl-3-(methylaminomethyl)-1,4-diazepan-2-one has a molecular weight of 326.24 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)-7-methyl-3-(methylaminomethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 84607037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).