1-[4-(5-bromo-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one

C16H21BrN2O2 — CID 65309805

IUPAC1-[4-(5-bromo-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)c2cc(Br)ccc2C)CC1
InChIInChI=1S/C16H21BrN2O2/c1-3-15(20)18-7-4-8-19(10-9-18)16(21)14-11-13(17)6-5-12(14)2/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyJUUPUUWKJHTNHW-UHFFFAOYSA-N
MW353.26 g/mol
LogP2.84
Rot. Bonds2

About 1-[4-(5-bromo-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one

1-[4-(5-bromo-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 65309805) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 1-[4-(5-bromo-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(5-bromo-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID65309805
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name1-[4-(5-bromo-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)c2cc(Br)ccc2C)CC1
InChIInChI=1S/C16H21BrN2O2/c1-3-15(20)18-7-4-8-19(10-9-18)16(21)14-11-13(17)6-5-12(14)2/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyJUUPUUWKJHTNHW-UHFFFAOYSA-N
XLogP2.84
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110805793
(5-bromo-2-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone
CID 65309336
1-[4-(4-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 115745793
(5-bromo-2-methylphenyl)-(4-chloropiperidin-1-yl)methanone
CID 65309510
2-[4-(5-bromo-2-methylbenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide
CID 77064947
(5-bromo-2-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 65309746
1-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 61073381
1-[4-(2-bromobenzoyl)piperazin-1-yl]propan-1-one
CID 52867615
(5-bromo-2-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 65309140
1-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]butan-1-one
CID 110800096
(5-bromo-2-methylphenyl)-[3-(bromomethyl)pyrrolidin-1-yl]methanone
CID 80668298
(5-bromo-2-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 65309799

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromo-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-(5-bromo-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one (CID 65309805) is 1-[4-(5-bromo-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(5-bromo-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(5-bromo-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(C(=O)c2cc(Br)ccc2C)CC1.
What is the InChIKey of 1-[4-(5-bromo-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is JUUPUUWKJHTNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-3-15(20)18-7-4-8-19(10-9-18)16(21)14-11-13(17)6-5-12(14)2/h5-6,11H,3-4,7-10H2,1-2H3.
What are the key properties of 1-[4-(5-bromo-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one?
1-[4-(5-bromo-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 353.26 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromo-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 65309805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).