3-methyl-N-(4-methylphenyl)-2-oxocyclohexane-1-carboxamide

C15H19NO2 — CID 117061126

IUPAC3-methyl-N-(4-methylphenyl)-2-oxocyclohexane-1-carboxamide
SMILESCc1ccc(NC(=O)C2CCCC(C)C2=O)cc1
InChIInChI=1S/C15H19NO2/c1-10-6-8-12(9-7-10)16-15(18)13-5-3-4-11(2)14(13)17/h6-9,11,13H,3-5H2,1-2H3,(H,16,18)
InChIKeyDYEUDPVNBRKRDM-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.94
Rot. Bonds2

About 3-methyl-N-(4-methylphenyl)-2-oxocyclohexane-1-carboxamide

3-methyl-N-(4-methylphenyl)-2-oxocyclohexane-1-carboxamide (PubChem CID 117061126) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-methyl-N-(4-methylphenyl)-2-oxocyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(4-methylphenyl)-2-oxocyclohexane-1-carboxamide
PubChem CID117061126
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name3-methyl-N-(4-methylphenyl)-2-oxocyclohexane-1-carboxamide
SMILESCc1ccc(NC(=O)C2CCCC(C)C2=O)cc1
InChIInChI=1S/C15H19NO2/c1-10-6-8-12(9-7-10)16-15(18)13-5-3-4-11(2)14(13)17/h6-9,11,13H,3-5H2,1-2H3,(H,16,18)
InChIKeyDYEUDPVNBRKRDM-UHFFFAOYSA-N
XLogP2.94
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(4-methylphenyl)-2-oxocyclohexane-1-carboxamide?
The IUPAC name of 3-methyl-N-(4-methylphenyl)-2-oxocyclohexane-1-carboxamide (CID 117061126) is 3-methyl-N-(4-methylphenyl)-2-oxocyclohexane-1-carboxamide.
What is the SMILES notation for 3-methyl-N-(4-methylphenyl)-2-oxocyclohexane-1-carboxamide?
The canonical SMILES for 3-methyl-N-(4-methylphenyl)-2-oxocyclohexane-1-carboxamide is Cc1ccc(NC(=O)C2CCCC(C)C2=O)cc1.
What is the InChIKey of 3-methyl-N-(4-methylphenyl)-2-oxocyclohexane-1-carboxamide?
The InChIKey is DYEUDPVNBRKRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-10-6-8-12(9-7-10)16-15(18)13-5-3-4-11(2)14(13)17/h6-9,11,13H,3-5H2,1-2H3,(H,16,18).
What are the key properties of 3-methyl-N-(4-methylphenyl)-2-oxocyclohexane-1-carboxamide?
3-methyl-N-(4-methylphenyl)-2-oxocyclohexane-1-carboxamide has a molecular weight of 245.32 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(4-methylphenyl)-2-oxocyclohexane-1-carboxamide is sourced from PubChem (CID 117061126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).