2-(4-ethyl-3-methylphenyl)-3-imino-5-phenylcyclopentan-1-one

C20H21NO — CID 57312876

IUPAC2-(4-ethyl-3-methylphenyl)-3-imino-5-phenylcyclopentan-1-one
SMILES[H]/N=C1\CC(c2ccccc2)C(=O)C1c1ccc(CC)c(C)c1
InChIInChI=1S/C20H21NO/c1-3-14-9-10-16(11-13(14)2)19-18(21)12-17(20(19)22)15-7-5-4-6-8-15/h4-11,17,19,21H,3,12H2,1-2H3/b21-18+
InChIKeyPPXMXKYVGSYOPB-DYTRJAOYSA-N
MW291.39 g/mol
LogP4.42
Rot. Bonds3

About 2-(4-ethyl-3-methylphenyl)-3-imino-5-phenylcyclopentan-1-one

2-(4-ethyl-3-methylphenyl)-3-imino-5-phenylcyclopentan-1-one (PubChem CID 57312876) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-(4-ethyl-3-methylphenyl)-3-imino-5-phenylcyclopentan-1-one.

Molecular Properties

Compound Name2-(4-ethyl-3-methylphenyl)-3-imino-5-phenylcyclopentan-1-one
PubChem CID57312876
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name2-(4-ethyl-3-methylphenyl)-3-imino-5-phenylcyclopentan-1-one
SMILES[H]/N=C1\CC(c2ccccc2)C(=O)C1c1ccc(CC)c(C)c1
InChIInChI=1S/C20H21NO/c1-3-14-9-10-16(11-13(14)2)19-18(21)12-17(20(19)22)15-7-5-4-6-8-15/h4-11,17,19,21H,3,12H2,1-2H3/b21-18+
InChIKeyPPXMXKYVGSYOPB-DYTRJAOYSA-N
XLogP4.42
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.42
H-Bond Donors ≤ 51
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-(4-ethyl-3-methylphenyl)-3-imino-5-phenylcyclopentan-1-one?
The IUPAC name of 2-(4-ethyl-3-methylphenyl)-3-imino-5-phenylcyclopentan-1-one (CID 57312876) is 2-(4-ethyl-3-methylphenyl)-3-imino-5-phenylcyclopentan-1-one.
What is the SMILES notation for 2-(4-ethyl-3-methylphenyl)-3-imino-5-phenylcyclopentan-1-one?
The canonical SMILES for 2-(4-ethyl-3-methylphenyl)-3-imino-5-phenylcyclopentan-1-one is [H]/N=C1\CC(c2ccccc2)C(=O)C1c1ccc(CC)c(C)c1.
What is the InChIKey of 2-(4-ethyl-3-methylphenyl)-3-imino-5-phenylcyclopentan-1-one?
The InChIKey is PPXMXKYVGSYOPB-DYTRJAOYSA-N. The full InChI is InChI=1S/C20H21NO/c1-3-14-9-10-16(11-13(14)2)19-18(21)12-17(20(19)22)15-7-5-4-6-8-15/h4-11,17,19,21H,3,12H2,1-2H3/b21-18+.
What are the key properties of 2-(4-ethyl-3-methylphenyl)-3-imino-5-phenylcyclopentan-1-one?
2-(4-ethyl-3-methylphenyl)-3-imino-5-phenylcyclopentan-1-one has a molecular weight of 291.39 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-3-methylphenyl)-3-imino-5-phenylcyclopentan-1-one is sourced from PubChem (CID 57312876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).