dimethyl 3-(4-cyclohexylanilino)benzene-1,2-dicarboxylate

C22H25NO4 — CID 58307329

IUPACdimethyl 3-(4-cyclohexylanilino)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1cccc(Nc2ccc(C3CCCCC3)cc2)c1C(=O)OC
InChIInChI=1S/C22H25NO4/c1-26-21(24)18-9-6-10-19(20(18)22(25)27-2)23-17-13-11-16(12-14-17)15-7-4-3-5-8-15/h6,9-15,23H,3-5,7-8H2,1-2H3
InChIKeyQXTKUVWDJWZHDS-UHFFFAOYSA-N
MW367.45 g/mol
LogP5.05
Rot. Bonds5

About dimethyl 3-(4-cyclohexylanilino)benzene-1,2-dicarboxylate

dimethyl 3-(4-cyclohexylanilino)benzene-1,2-dicarboxylate (PubChem CID 58307329) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is dimethyl 3-(4-cyclohexylanilino)benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-cyclohexylanilino)benzene-1,2-dicarboxylate
PubChem CID58307329
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Namedimethyl 3-(4-cyclohexylanilino)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1cccc(Nc2ccc(C3CCCCC3)cc2)c1C(=O)OC
InChIInChI=1S/C22H25NO4/c1-26-21(24)18-9-6-10-19(20(18)22(25)27-2)23-17-13-11-16(12-14-17)15-7-4-3-5-8-15/h6,9-15,23H,3-5,7-8H2,1-2H3
InChIKeyQXTKUVWDJWZHDS-UHFFFAOYSA-N
XLogP5.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.45
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze dimethyl 3-(4-cyclohexylanilino)benzene-1,2-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Ufenamate
CID 5632
diethyl 7-methyl-2-phenyl-4-[(E)-2-phenylethenyl]-1,4-dihydroquinoline-3,6-dicarboxylate
CID 44354206
2-({3-[(2-Methylbenzoyl)amino]benzoyl}amino)benzoic acid
CID 2194279
Methyl 2-(3-phenylpropanoylamino)benzoate
CID 903133
Sodium mephenamate
CID 23665724
Methyl 2-((2,3-dimethylphenyl)amino)benzoate
CID 71040
Methyl 2-[[3-(trifluoromethyl)phenyl]amino]benzoate
CID 200813
3-Acetamidophthalic Anhydride
CID 226121
3-Hydroxymethyl Mefenamic Acid
CID 610738
Methyl 2-{[3-(isobutyrylamino)benzoyl]amino}benzoate
CID 890938
Methyl 2-[(9-oxofluorene-1-carbonyl)amino]benzoate
CID 11639019
Ethyl 2-(naphthalen-1-ylamino)benzoate
CID 124165614

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-cyclohexylanilino)benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-(4-cyclohexylanilino)benzene-1,2-dicarboxylate (CID 58307329) is dimethyl 3-(4-cyclohexylanilino)benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-cyclohexylanilino)benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-cyclohexylanilino)benzene-1,2-dicarboxylate is COC(=O)c1cccc(Nc2ccc(C3CCCCC3)cc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-(4-cyclohexylanilino)benzene-1,2-dicarboxylate?
The InChIKey is QXTKUVWDJWZHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-26-21(24)18-9-6-10-19(20(18)22(25)27-2)23-17-13-11-16(12-14-17)15-7-4-3-5-8-15/h6,9-15,23H,3-5,7-8H2,1-2H3.
What are the key properties of dimethyl 3-(4-cyclohexylanilino)benzene-1,2-dicarboxylate?
dimethyl 3-(4-cyclohexylanilino)benzene-1,2-dicarboxylate has a molecular weight of 367.45 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-cyclohexylanilino)benzene-1,2-dicarboxylate is sourced from PubChem (CID 58307329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).