methyl 3-(4-cyclohexylanilino)benzoate

C20H23NO2 — CID 139962922

IUPACmethyl 3-(4-cyclohexylanilino)benzoate
SMILESCOC(=O)c1cccc(Nc2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C20H23NO2/c1-23-20(22)17-8-5-9-19(14-17)21-18-12-10-16(11-13-18)15-6-3-2-4-7-15/h5,8-15,21H,2-4,6-7H2,1H3
InChIKeyYBDWZHRWQVCLGZ-UHFFFAOYSA-N
MW309.41 g/mol
LogP5.26
Rot. Bonds4

About methyl 3-(4-cyclohexylanilino)benzoate

methyl 3-(4-cyclohexylanilino)benzoate (PubChem CID 139962922) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is methyl 3-(4-cyclohexylanilino)benzoate.

Molecular Properties

Compound Namemethyl 3-(4-cyclohexylanilino)benzoate
PubChem CID139962922
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Namemethyl 3-(4-cyclohexylanilino)benzoate
SMILESCOC(=O)c1cccc(Nc2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C20H23NO2/c1-23-20(22)17-8-5-9-19(14-17)21-18-12-10-16(11-13-18)15-6-3-2-4-7-15/h5,8-15,21H,2-4,6-7H2,1H3
InChIKeyYBDWZHRWQVCLGZ-UHFFFAOYSA-N
XLogP5.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.41
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-cyclohexylbenzoate
CID 67160762
3-[[4-(4-cyclohexylanilino)benzoyl]amino]benzoic acid
CID 155133623
dimethyl 3-(4-cyclohexylanilino)benzene-1,2-dicarboxylate
CID 58307329
N-(4-cyclohexylphenyl)-3-fluoroaniline
CID 166048926
3-[[6-(4-cyclohexyl-N-methylanilino)-3-pyridinyl]amino]benzoic acid
CID 155133837
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-acetamidobenzoate
CID 18206257
methyl 4-[(4-cyclohexylphenyl)methylamino]benzoate
CID 67485130
methyl 4-[3-(4-cyclohexylphenyl)-3-oxopropanoyl]benzoate
CID 67375575
(4-cyclohexylphenyl) 3-methoxybenzoate
CID 6943728
methyl 3-[4-(ethoxycarbonylamino)anilino]benzoate
CID 112988523
methyl 3-[[2-(cyclohexylamino)acetyl]amino]benzoate
CID 1133399
methyl 2-[3-[(2-chloro-4-cyclohexylphenyl)carbamoyl]anilino]-5-methoxybenzoate
CID 155133854

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-cyclohexylanilino)benzoate?
The IUPAC name of methyl 3-(4-cyclohexylanilino)benzoate (CID 139962922) is methyl 3-(4-cyclohexylanilino)benzoate.
What is the SMILES notation for methyl 3-(4-cyclohexylanilino)benzoate?
The canonical SMILES for methyl 3-(4-cyclohexylanilino)benzoate is COC(=O)c1cccc(Nc2ccc(C3CCCCC3)cc2)c1.
What is the InChIKey of methyl 3-(4-cyclohexylanilino)benzoate?
The InChIKey is YBDWZHRWQVCLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-23-20(22)17-8-5-9-19(14-17)21-18-12-10-16(11-13-18)15-6-3-2-4-7-15/h5,8-15,21H,2-4,6-7H2,1H3.
What are the key properties of methyl 3-(4-cyclohexylanilino)benzoate?
methyl 3-(4-cyclohexylanilino)benzoate has a molecular weight of 309.41 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-cyclohexylanilino)benzoate is sourced from PubChem (CID 139962922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).