1-(4-bromo-2-chlorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one

C15H20BrClN2O — CID 82779231

IUPAC1-(4-bromo-2-chlorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one
SMILESCN1CCCN(CCC(=O)c2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C15H20BrClN2O/c1-18-6-2-7-19(10-9-18)8-5-15(20)13-4-3-12(16)11-14(13)17/h3-4,11H,2,5-10H2,1H3
InChIKeyCYZQRYSAPMHZOY-UHFFFAOYSA-N
MW359.70 g/mol
LogP3.31
Rot. Bonds4

About 1-(4-bromo-2-chlorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one

1-(4-bromo-2-chlorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 82779231) has the molecular formula C15H20BrClN2O and a molecular weight of 359.70 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one
PubChem CID82779231
Molecular FormulaC15H20BrClN2O
Molecular Weight359.70 g/mol
Exact Mass358.04
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one
SMILESCN1CCCN(CCC(=O)c2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C15H20BrClN2O/c1-18-6-2-7-19(10-9-18)8-5-15(20)13-4-3-12(16)11-14(13)17/h3-4,11H,2,5-10H2,1H3
InChIKeyCYZQRYSAPMHZOY-UHFFFAOYSA-N
XLogP3.31
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.70
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-2-chlorophenyl)-3-(3-ethoxypiperidin-1-yl)propan-1-one
CID 82776146
1-(4-bromo-2-chlorophenyl)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 82777403
1-(4-bromo-2-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170862066
1-(5-bromo-2-fluorophenyl)-3-piperidin-1-ylpropan-1-one
CID 82050209
1-(2-chloro-4-methylphenyl)-6-piperidin-1-ylhexan-1-one
CID 54134495
3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-one
CID 62611633
1-(2-chloro-5-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82050177
methyl 6-(4-bromo-2-chlorophenyl)-6-oxohexanoate
CID 146010872
1-(4-bromo-2-chlorophenyl)-3-(4-methylpiperazin-1-yl)propan-1-ol
CID 82780475
1-(4-bromo-2-chlorophenyl)-3-[2-hydroxypropyl(methyl)amino]propan-1-one
CID 82780037
1-(4-bromo-2-chlorophenyl)-3-[3-(dimethylamino)propyl-methylamino]propan-1-one
CID 82779868
methyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate
CID 25219281

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one (CID 82779231) is 1-(4-bromo-2-chlorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one is CN1CCCN(CCC(=O)c2ccc(Br)cc2Cl)CC1.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is CYZQRYSAPMHZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClN2O/c1-18-6-2-7-19(10-9-18)8-5-15(20)13-4-3-12(16)11-14(13)17/h3-4,11H,2,5-10H2,1H3.
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one?
1-(4-bromo-2-chlorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 359.70 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 82779231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).