3-methyl-1-(4-methylbenzoyl)azepan-2-one

C15H19NO2 — CID 155131408

IUPAC3-methyl-1-(4-methylbenzoyl)azepan-2-one
SMILESCc1ccc(C(=O)N2CCCCC(C)C2=O)cc1
InChIInChI=1S/C15H19NO2/c1-11-6-8-13(9-7-11)15(18)16-10-4-3-5-12(2)14(16)17/h6-9,12H,3-5,10H2,1-2H3
InChIKeyHLWVVBGUTKHHOE-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.78
Rot. Bonds1

About 3-methyl-1-(4-methylbenzoyl)azepan-2-one

3-methyl-1-(4-methylbenzoyl)azepan-2-one (PubChem CID 155131408) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-methyl-1-(4-methylbenzoyl)azepan-2-one.

Molecular Properties

Compound Name3-methyl-1-(4-methylbenzoyl)azepan-2-one
PubChem CID155131408
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name3-methyl-1-(4-methylbenzoyl)azepan-2-one
SMILESCc1ccc(C(=O)N2CCCCC(C)C2=O)cc1
InChIInChI=1S/C15H19NO2/c1-11-6-8-13(9-7-11)15(18)16-10-4-3-5-12(2)14(16)17/h6-9,12H,3-5,10H2,1-2H3
InChIKeyHLWVVBGUTKHHOE-UHFFFAOYSA-N
XLogP2.78
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-1-(4-fluorobenzoyl)azepan-2-one
CID 3815001
[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 2-(4-methylbenzoyl)benzoate
CID 16578102
cyclohexyl-[4-(4-methylbenzoyl)piperazin-1-yl]methanone
CID 110346969
(4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 723102
N-[(2R)-1-benzoylpiperidin-2-yl]-4-methylbenzamide
CID 68592767
3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one
CID 16598149
3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one
CID 16578571
(3R)-1-(4-chlorobenzoyl)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 41217398
ethane;(4-methylphenyl)-piperidin-1-ylmethanone
CID 142182120
[1-(4-methylbenzoyl)piperidin-4-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 94861219
cyclohexyl-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797446
(4-methylphenyl)-pyrrolidin-1-ylmethanone;propane
CID 143994279

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methylbenzoyl)azepan-2-one?
The IUPAC name of 3-methyl-1-(4-methylbenzoyl)azepan-2-one (CID 155131408) is 3-methyl-1-(4-methylbenzoyl)azepan-2-one.
What is the SMILES notation for 3-methyl-1-(4-methylbenzoyl)azepan-2-one?
The canonical SMILES for 3-methyl-1-(4-methylbenzoyl)azepan-2-one is Cc1ccc(C(=O)N2CCCCC(C)C2=O)cc1.
What is the InChIKey of 3-methyl-1-(4-methylbenzoyl)azepan-2-one?
The InChIKey is HLWVVBGUTKHHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-11-6-8-13(9-7-11)15(18)16-10-4-3-5-12(2)14(16)17/h6-9,12H,3-5,10H2,1-2H3.
What are the key properties of 3-methyl-1-(4-methylbenzoyl)azepan-2-one?
3-methyl-1-(4-methylbenzoyl)azepan-2-one has a molecular weight of 245.32 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methylbenzoyl)azepan-2-one is sourced from PubChem (CID 155131408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).