2-(2-bromophenyl)-1-(6,6-dimethyl-1,4-diazepan-1-yl)ethanone

C15H21BrN2O — CID 84606484

IUPAC2-(2-bromophenyl)-1-(6,6-dimethyl-1,4-diazepan-1-yl)ethanone
SMILESCC1(C)CNCCN(C(=O)Cc2ccccc2Br)C1
InChIInChI=1S/C15H21BrN2O/c1-15(2)10-17-7-8-18(11-15)14(19)9-12-5-3-4-6-13(12)16/h3-6,17H,7-11H2,1-2H3
InChIKeyMSDDKVVHMPWVPZ-UHFFFAOYSA-N
MW325.25 g/mol
LogP2.45
Rot. Bonds2

About 2-(2-bromophenyl)-1-(6,6-dimethyl-1,4-diazepan-1-yl)ethanone

2-(2-bromophenyl)-1-(6,6-dimethyl-1,4-diazepan-1-yl)ethanone (PubChem CID 84606484) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is 2-(2-bromophenyl)-1-(6,6-dimethyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-bromophenyl)-1-(6,6-dimethyl-1,4-diazepan-1-yl)ethanone
PubChem CID84606484
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name2-(2-bromophenyl)-1-(6,6-dimethyl-1,4-diazepan-1-yl)ethanone
SMILESCC1(C)CNCCN(C(=O)Cc2ccccc2Br)C1
InChIInChI=1S/C15H21BrN2O/c1-15(2)10-17-7-8-18(11-15)14(19)9-12-5-3-4-6-13(12)16/h3-6,17H,7-11H2,1-2H3
InChIKeyMSDDKVVHMPWVPZ-UHFFFAOYSA-N
XLogP2.45
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-[2-(2-bromophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124698081
3-[(2-bromophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one
CID 62543752
1-(4-acetylpiperidin-1-yl)-2-(2-bromophenyl)ethanone
CID 112536864
N-[(2-bromophenyl)methyl]piperazine-1-carboxamide
CID 83559377
3-(2-bromophenyl)-1-(1,4-diazepan-1-yl)propan-1-one;hydrochloride
CID 119417749
2-(2-bromophenyl)-1-(3-hydroxyazetidin-1-yl)ethanone
CID 112536344
2-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]benzoic acid
CID 115923844
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2-bromophenyl)propan-1-one
CID 115276695
2-(2-bromophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 113075030
2-(2-bromophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
CID 116572808
8-[2-(2-bromophenyl)acetyl]-1-oxa-4,8-diazaspiro[4.5]decan-3-one
CID 138015893
2-(2-bromophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 83749694

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-1-(6,6-dimethyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-(2-bromophenyl)-1-(6,6-dimethyl-1,4-diazepan-1-yl)ethanone (CID 84606484) is 2-(2-bromophenyl)-1-(6,6-dimethyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-(2-bromophenyl)-1-(6,6-dimethyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-(2-bromophenyl)-1-(6,6-dimethyl-1,4-diazepan-1-yl)ethanone is CC1(C)CNCCN(C(=O)Cc2ccccc2Br)C1.
What is the InChIKey of 2-(2-bromophenyl)-1-(6,6-dimethyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is MSDDKVVHMPWVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-15(2)10-17-7-8-18(11-15)14(19)9-12-5-3-4-6-13(12)16/h3-6,17H,7-11H2,1-2H3.
What are the key properties of 2-(2-bromophenyl)-1-(6,6-dimethyl-1,4-diazepan-1-yl)ethanone?
2-(2-bromophenyl)-1-(6,6-dimethyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 325.25 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-1-(6,6-dimethyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 84606484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).