methyl 4-[(4-cyclohexylphenyl)methylamino]benzoate

C21H25NO2 — CID 67485130

IUPACmethyl 4-[(4-cyclohexylphenyl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C21H25NO2/c1-24-21(23)19-11-13-20(14-12-19)22-15-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h7-14,17,22H,2-6,15H2,1H3
InChIKeyCMERFRIDJKKBEQ-UHFFFAOYSA-N
MW323.44 g/mol
LogP5.13
Rot. Bonds5

About methyl 4-[(4-cyclohexylphenyl)methylamino]benzoate

methyl 4-[(4-cyclohexylphenyl)methylamino]benzoate (PubChem CID 67485130) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is methyl 4-[(4-cyclohexylphenyl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-cyclohexylphenyl)methylamino]benzoate
PubChem CID67485130
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Namemethyl 4-[(4-cyclohexylphenyl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C21H25NO2/c1-24-21(23)19-11-13-20(14-12-19)22-15-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h7-14,17,22H,2-6,15H2,1H3
InChIKeyCMERFRIDJKKBEQ-UHFFFAOYSA-N
XLogP5.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.44
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(4-cyclohexylanilino)methyl]benzoate;methyl 4-formylbenzoate
CID 87417840
methyl 3-[[4-[(4-cyclohexylanilino)methyl]benzoyl]amino]-2-hydroxypropanoate
CID 67483542
methyl 4-[3-(4-cyclohexylphenyl)-3-oxopropanoyl]benzoate
CID 67375575
methyl 4-[(4-cyclohexylphenoxy)methyl]benzoate
CID 925837
methyl 4-[[[4-(4-aminophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoate;methyl 4-[[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate
CID 159109586
methyl 4-[(4-methoxyanilino)methyl]benzoate;hydrochloride
CID 141308228
methyl 4-[[2-amino-1-(4-cyclohexylphenyl)ethoxy]methyl]benzoate
CID 10595141
methyl 4-[(4-cyanophenyl)methylamino]benzoate
CID 43087792
methyl 4-[4-(anilinomethyl)phenyl]benzoate
CID 134537510
methyl 4-(anilinomethyl)benzoate;methyl 4-[[N-(cyclohexanecarbonyl)anilino]methyl]benzoate
CID 162080781
methyl 2-(4-cycloheptylphenyl)acetate
CID 54417181
N-[(4-cyclopropylphenyl)methyl]-4-methoxyaniline
CID 79979621

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-cyclohexylphenyl)methylamino]benzoate?
The IUPAC name of methyl 4-[(4-cyclohexylphenyl)methylamino]benzoate (CID 67485130) is methyl 4-[(4-cyclohexylphenyl)methylamino]benzoate.
What is the SMILES notation for methyl 4-[(4-cyclohexylphenyl)methylamino]benzoate?
The canonical SMILES for methyl 4-[(4-cyclohexylphenyl)methylamino]benzoate is COC(=O)c1ccc(NCc2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of methyl 4-[(4-cyclohexylphenyl)methylamino]benzoate?
The InChIKey is CMERFRIDJKKBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-24-21(23)19-11-13-20(14-12-19)22-15-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h7-14,17,22H,2-6,15H2,1H3.
What are the key properties of methyl 4-[(4-cyclohexylphenyl)methylamino]benzoate?
methyl 4-[(4-cyclohexylphenyl)methylamino]benzoate has a molecular weight of 323.44 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-cyclohexylphenyl)methylamino]benzoate is sourced from PubChem (CID 67485130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).