ethane;methyl 2-(4-methylanilino)benzoate

C23H39NO2 — CID 91139504

IUPACethane;methyl 2-(4-methylanilino)benzoate
SMILESCC.CC.CC.CC.COC(=O)c1ccccc1Nc1ccc(C)cc1
InChIInChI=1S/C15H15NO2.4C2H6/c1-11-7-9-12(10-8-11)16-14-6-4-3-5-13(14)15(17)18-2;4*1-2/h3-10,16H,1-2H3;4*1-2H3
InChIKeyKGGLXTYPUNGDQZ-UHFFFAOYSA-N
MW361.57 g/mol
LogP7.63
Rot. Bonds3

About ethane;methyl 2-(4-methylanilino)benzoate

ethane;methyl 2-(4-methylanilino)benzoate (PubChem CID 91139504) has the molecular formula C23H39NO2 and a molecular weight of 361.57 g/mol. Its IUPAC name is ethane;methyl 2-(4-methylanilino)benzoate.

Molecular Properties

Compound Nameethane;methyl 2-(4-methylanilino)benzoate
PubChem CID91139504
Molecular FormulaC23H39NO2
Molecular Weight361.57 g/mol
Exact Mass361.30
IUPAC Nameethane;methyl 2-(4-methylanilino)benzoate
SMILESCC.CC.CC.CC.COC(=O)c1ccccc1Nc1ccc(C)cc1
InChIInChI=1S/C15H15NO2.4C2H6/c1-11-7-9-12(10-8-11)16-14-6-4-3-5-13(14)15(17)18-2;4*1-2/h3-10,16H,1-2H3;4*1-2H3
InChIKeyKGGLXTYPUNGDQZ-UHFFFAOYSA-N
XLogP7.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.57
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethane;methyl 2-(4-methylanilino)benzoate 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

methyl 2-amino-3-(4-methylanilino)benzoate
CID 113332500
methyl 2-[4-[(4-methylphenyl)sulfonylamino]anilino]benzoate
CID 112988470
methyl 2-(4-acetamidoanilino)benzoate
CID 112988409
ethane;2-(2-methoxycarbonylanilino)benzoic acid
CID 54418297
methyl 2-(4-benzamidoanilino)benzoate
CID 112988422
methyl 2-[4-(2-methylpropanoylamino)anilino]benzoate
CID 112988412
methyl 2-[4-(dimethylsulfamoylamino)anilino]benzoate
CID 112988468
methyl 2-[4-[(2-phenylacetyl)amino]anilino]benzoate
CID 112988435
methyl 2-[4-(butanoylamino)anilino]benzoate
CID 112988411
methyl 2-[4-(cyclohexanecarbonylamino)anilino]benzoate
CID 112988416
ethyl 2-(4-methoxyanilino)benzoate
CID 13424427
methyl 2-[[4-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109314141

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-(4-methylanilino)benzoate?
The IUPAC name of ethane;methyl 2-(4-methylanilino)benzoate (CID 91139504) is ethane;methyl 2-(4-methylanilino)benzoate.
What is the SMILES notation for ethane;methyl 2-(4-methylanilino)benzoate?
The canonical SMILES for ethane;methyl 2-(4-methylanilino)benzoate is CC.CC.CC.CC.COC(=O)c1ccccc1Nc1ccc(C)cc1.
What is the InChIKey of ethane;methyl 2-(4-methylanilino)benzoate?
The InChIKey is KGGLXTYPUNGDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2.4C2H6/c1-11-7-9-12(10-8-11)16-14-6-4-3-5-13(14)15(17)18-2;4*1-2/h3-10,16H,1-2H3;4*1-2H3.
What are the key properties of ethane;methyl 2-(4-methylanilino)benzoate?
ethane;methyl 2-(4-methylanilino)benzoate has a molecular weight of 361.57 g/mol, XLogP of 7.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-(4-methylanilino)benzoate is sourced from PubChem (CID 91139504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).