1-[4-(3-bromo-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone

C15H19BrN2O2 — CID 79466924

IUPAC1-[4-(3-bromo-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2ccc(C)c(Br)c2)CC1
InChIInChI=1S/C15H19BrN2O2/c1-11-4-5-13(10-14(11)16)15(20)18-7-3-6-17(8-9-18)12(2)19/h4-5,10H,3,6-9H2,1-2H3
InChIKeyUTSYJSJDTOLWNG-UHFFFAOYSA-N
MW339.23 g/mol
LogP2.45
Rot. Bonds1

About 1-[4-(3-bromo-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone

1-[4-(3-bromo-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 79466924) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is 1-[4-(3-bromo-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-bromo-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
PubChem CID79466924
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC Name1-[4-(3-bromo-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2ccc(C)c(Br)c2)CC1
InChIInChI=1S/C15H19BrN2O2/c1-11-4-5-13(10-14(11)16)15(20)18-7-3-6-17(8-9-18)12(2)19/h4-5,10H,3,6-9H2,1-2H3
InChIKeyUTSYJSJDTOLWNG-UHFFFAOYSA-N
XLogP2.45
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromo-4-methylphenyl)-piperidin-1-ylmethanone
CID 675721
(3-bromo-4-methylphenyl)-piperazin-1-ylmethanone
CID 81469486
(3-bromo-4-methylphenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 79458140
6-azaspiro[2.5]octan-6-yl-(3-bromo-4-methylphenyl)methanone
CID 167530654
1-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]ethanone
CID 103706279
aziridin-1-yl-(4-bromo-3-methylphenyl)methanone
CID 131112534
(3-bromo-4-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 79459484
1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 51218725
(3-bromo-4-methylphenyl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119563275
(3-bromo-4-methylphenyl)-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methanone
CID 166355375
(3-bromo-4-methylphenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 79595257
1-[4-(3-methyl-4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110805532

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromo-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(3-bromo-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone (CID 79466924) is 1-[4-(3-bromo-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3-bromo-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(3-bromo-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C(=O)c2ccc(C)c(Br)c2)CC1.
What is the InChIKey of 1-[4-(3-bromo-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is UTSYJSJDTOLWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c1-11-4-5-13(10-14(11)16)15(20)18-7-3-6-17(8-9-18)12(2)19/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of 1-[4-(3-bromo-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(3-bromo-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 339.23 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromo-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 79466924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).