2-methyl-2-(3-methylphenyl)-5-(C-methyl-N-phenylcarbonimidoyl)cyclopentan-1-one

C21H23NO — CID 90773443

IUPAC2-methyl-2-(3-methylphenyl)-5-(C-methyl-N-phenylcarbonimidoyl)cyclopentan-1-one
SMILESC/C(=N\c1ccccc1)C1CCC(C)(c2cccc(C)c2)C1=O
InChIInChI=1S/C21H23NO/c1-15-8-7-9-17(14-15)21(3)13-12-19(20(21)23)16(2)22-18-10-5-4-6-11-18/h4-11,14,19H,12-13H2,1-3H3/b22-16+
InChIKeyXBDVJXCXJIEYQV-CJLVFECKSA-N
MW305.42 g/mol
LogP5.02
Rot. Bonds3

About 2-methyl-2-(3-methylphenyl)-5-(C-methyl-N-phenylcarbonimidoyl)cyclopentan-1-one

2-methyl-2-(3-methylphenyl)-5-(C-methyl-N-phenylcarbonimidoyl)cyclopentan-1-one (PubChem CID 90773443) has the molecular formula C21H23NO and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-methyl-2-(3-methylphenyl)-5-(C-methyl-N-phenylcarbonimidoyl)cyclopentan-1-one.

Molecular Properties

Compound Name2-methyl-2-(3-methylphenyl)-5-(C-methyl-N-phenylcarbonimidoyl)cyclopentan-1-one
PubChem CID90773443
Molecular FormulaC21H23NO
Molecular Weight305.42 g/mol
Exact Mass305.18
IUPAC Name2-methyl-2-(3-methylphenyl)-5-(C-methyl-N-phenylcarbonimidoyl)cyclopentan-1-one
SMILESC/C(=N\c1ccccc1)C1CCC(C)(c2cccc(C)c2)C1=O
InChIInChI=1S/C21H23NO/c1-15-8-7-9-17(14-15)21(3)13-12-19(20(21)23)16(2)22-18-10-5-4-6-11-18/h4-11,14,19H,12-13H2,1-3H3/b22-16+
InChIKeyXBDVJXCXJIEYQV-CJLVFECKSA-N
XLogP5.02
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.42
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-methylphenyl)-5-(C-methyl-N-phenylcarbonimidoyl)cyclopentan-1-one?
The IUPAC name of 2-methyl-2-(3-methylphenyl)-5-(C-methyl-N-phenylcarbonimidoyl)cyclopentan-1-one (CID 90773443) is 2-methyl-2-(3-methylphenyl)-5-(C-methyl-N-phenylcarbonimidoyl)cyclopentan-1-one.
What is the SMILES notation for 2-methyl-2-(3-methylphenyl)-5-(C-methyl-N-phenylcarbonimidoyl)cyclopentan-1-one?
The canonical SMILES for 2-methyl-2-(3-methylphenyl)-5-(C-methyl-N-phenylcarbonimidoyl)cyclopentan-1-one is C/C(=N\c1ccccc1)C1CCC(C)(c2cccc(C)c2)C1=O.
What is the InChIKey of 2-methyl-2-(3-methylphenyl)-5-(C-methyl-N-phenylcarbonimidoyl)cyclopentan-1-one?
The InChIKey is XBDVJXCXJIEYQV-CJLVFECKSA-N. The full InChI is InChI=1S/C21H23NO/c1-15-8-7-9-17(14-15)21(3)13-12-19(20(21)23)16(2)22-18-10-5-4-6-11-18/h4-11,14,19H,12-13H2,1-3H3/b22-16+.
What are the key properties of 2-methyl-2-(3-methylphenyl)-5-(C-methyl-N-phenylcarbonimidoyl)cyclopentan-1-one?
2-methyl-2-(3-methylphenyl)-5-(C-methyl-N-phenylcarbonimidoyl)cyclopentan-1-one has a molecular weight of 305.42 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-methylphenyl)-5-(C-methyl-N-phenylcarbonimidoyl)cyclopentan-1-one is sourced from PubChem (CID 90773443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).