2-[(3,4,5-trimethoxyphenyl)methylimino]cyclohexan-1-one

C16H21NO4 — CID 91113402

IUPAC2-[(3,4,5-trimethoxyphenyl)methylimino]cyclohexan-1-one
SMILESCOc1cc(C/N=C2\CCCCC2=O)cc(OC)c1OC
InChIInChI=1S/C16H21NO4/c1-19-14-8-11(9-15(20-2)16(14)21-3)10-17-12-6-4-5-7-13(12)18/h8-9H,4-7,10H2,1-3H3/b17-12+
InChIKeyRFJPVXBJFCWCTH-SFQUDFHCSA-N
MW291.35 g/mol
LogP2.80
Rot. Bonds5

About 2-[(3,4,5-trimethoxyphenyl)methylimino]cyclohexan-1-one

2-[(3,4,5-trimethoxyphenyl)methylimino]cyclohexan-1-one (PubChem CID 91113402) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[(3,4,5-trimethoxyphenyl)methylimino]cyclohexan-1-one.

Molecular Properties

Compound Name2-[(3,4,5-trimethoxyphenyl)methylimino]cyclohexan-1-one
PubChem CID91113402
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-[(3,4,5-trimethoxyphenyl)methylimino]cyclohexan-1-one
SMILESCOc1cc(C/N=C2\CCCCC2=O)cc(OC)c1OC
InChIInChI=1S/C16H21NO4/c1-19-14-8-11(9-15(20-2)16(14)21-3)10-17-12-6-4-5-7-13(12)18/h8-9H,4-7,10H2,1-3H3/b17-12+
InChIKeyRFJPVXBJFCWCTH-SFQUDFHCSA-N
XLogP2.80
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[(3,4,5-trimethoxyphenyl)methylimino]cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4,5-trimethoxyphenyl)methylimino]cyclohexan-1-one?
The IUPAC name of 2-[(3,4,5-trimethoxyphenyl)methylimino]cyclohexan-1-one (CID 91113402) is 2-[(3,4,5-trimethoxyphenyl)methylimino]cyclohexan-1-one.
What is the SMILES notation for 2-[(3,4,5-trimethoxyphenyl)methylimino]cyclohexan-1-one?
The canonical SMILES for 2-[(3,4,5-trimethoxyphenyl)methylimino]cyclohexan-1-one is COc1cc(C/N=C2\CCCCC2=O)cc(OC)c1OC.
What is the InChIKey of 2-[(3,4,5-trimethoxyphenyl)methylimino]cyclohexan-1-one?
The InChIKey is RFJPVXBJFCWCTH-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H21NO4/c1-19-14-8-11(9-15(20-2)16(14)21-3)10-17-12-6-4-5-7-13(12)18/h8-9H,4-7,10H2,1-3H3/b17-12+.
What are the key properties of 2-[(3,4,5-trimethoxyphenyl)methylimino]cyclohexan-1-one?
2-[(3,4,5-trimethoxyphenyl)methylimino]cyclohexan-1-one has a molecular weight of 291.35 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4,5-trimethoxyphenyl)methylimino]cyclohexan-1-one is sourced from PubChem (CID 91113402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).