methyl 4-[(N-cyclohexylanilino)methyl]benzoate

C21H25NO2 — CID 174449163

IUPACmethyl 4-[(N-cyclohexylanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN(c2ccccc2)C2CCCCC2)cc1
InChIInChI=1S/C21H25NO2/c1-24-21(23)18-14-12-17(13-15-18)16-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2,4-5,8-9,12-15,20H,3,6-7,10-11,16H2,1H3
InChIKeyUEKINYBHCGWSJN-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.81
Rot. Bonds5

About methyl 4-[(N-cyclohexylanilino)methyl]benzoate

methyl 4-[(N-cyclohexylanilino)methyl]benzoate (PubChem CID 174449163) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is methyl 4-[(N-cyclohexylanilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(N-cyclohexylanilino)methyl]benzoate
PubChem CID174449163
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Namemethyl 4-[(N-cyclohexylanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN(c2ccccc2)C2CCCCC2)cc1
InChIInChI=1S/C21H25NO2/c1-24-21(23)18-14-12-17(13-15-18)16-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2,4-5,8-9,12-15,20H,3,6-7,10-11,16H2,1H3
InChIKeyUEKINYBHCGWSJN-UHFFFAOYSA-N
XLogP4.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[[4-[[1-(3-aminobutyl)piperidin-4-yl]-benzylamino]phenyl]methyl]benzoate
CID 69104479
methyl 4-(anilinomethyl)benzoate;methyl 4-[[N-(cyclohexanecarbonyl)anilino]methyl]benzoate
CID 162080781
1-[[4-(2-aminoacetyl)phenyl]methyl]-3-cyclopentyl-1-phenylurea;methyl 4-[[N-(cyclopentylcarbamoyl)anilino]methyl]benzoate
CID 159783381
methyl 4-[(N-piperidin-1-ylsulfonylanilino)methyl]benzoate
CID 159868704
methyl 4-[[[4-(aminomethyl)phenyl]methyl-benzylamino]methyl]benzoate
CID 142934382
methyl 4-[benzyl(phenyl)carbamoyl]benzoate
CID 24819418
3-[cyclopropyl-[(4-methoxycarbonylphenyl)methyl]amino]propanoic acid
CID 65054438
methyl 4-[[3-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 160695024
methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 126676707
N-benzyl-N-cyclohexyl-3-methylaniline
CID 21396776
methyl 4-(2-cyclohexylethyl)benzoate
CID 134304144
methyl 4-[2-[benzyl(cyclopropyl)amino]-2-oxoethoxy]benzoate
CID 52684721

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(N-cyclohexylanilino)methyl]benzoate?
The IUPAC name of methyl 4-[(N-cyclohexylanilino)methyl]benzoate (CID 174449163) is methyl 4-[(N-cyclohexylanilino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(N-cyclohexylanilino)methyl]benzoate?
The canonical SMILES for methyl 4-[(N-cyclohexylanilino)methyl]benzoate is COC(=O)c1ccc(CN(c2ccccc2)C2CCCCC2)cc1.
What is the InChIKey of methyl 4-[(N-cyclohexylanilino)methyl]benzoate?
The InChIKey is UEKINYBHCGWSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-24-21(23)18-14-12-17(13-15-18)16-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2,4-5,8-9,12-15,20H,3,6-7,10-11,16H2,1H3.
What are the key properties of methyl 4-[(N-cyclohexylanilino)methyl]benzoate?
methyl 4-[(N-cyclohexylanilino)methyl]benzoate has a molecular weight of 323.44 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(N-cyclohexylanilino)methyl]benzoate is sourced from PubChem (CID 174449163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).