methyl 4-(anilinomethyl)benzoate;methyl 4-[[N-(cyclohexanecarbonyl)anilino]methyl]benzoate

C37H40N2O5 — CID 162080781

IUPACmethyl 4-(anilinomethyl)benzoate;methyl 4-[[N-(cyclohexanecarbonyl)anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)C2CCCCC2)c2ccccc2)cc1.COC(=O)c1ccc(CNc2ccccc2)cc1
InChIInChI=1S/C22H25NO3.C15H15NO2/c1-26-22(25)19-14-12-17(13-15-19)16-23(20-10-6-3-7-11-20)21(24)18-8-4-2-5-9-18;1-18-15(17)13-9-7-12(8-10-13)11-16-14-5-3-2-4-6-14/h3,6-7,10-15,18H,2,4-5,8-9,16H2,1H3;2-10,16H,11H2,1H3
InChIKeyZCHUCHDJOPHCRD-UHFFFAOYSA-N
MW592.74 g/mol
LogP7.67
Rot. Bonds9

About methyl 4-(anilinomethyl)benzoate;methyl 4-[[N-(cyclohexanecarbonyl)anilino]methyl]benzoate

methyl 4-(anilinomethyl)benzoate;methyl 4-[[N-(cyclohexanecarbonyl)anilino]methyl]benzoate (PubChem CID 162080781) has the molecular formula C37H40N2O5 and a molecular weight of 592.74 g/mol. Its IUPAC name is methyl 4-(anilinomethyl)benzoate;methyl 4-[[N-(cyclohexanecarbonyl)anilino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-(anilinomethyl)benzoate;methyl 4-[[N-(cyclohexanecarbonyl)anilino]methyl]benzoate
PubChem CID162080781
Molecular FormulaC37H40N2O5
Molecular Weight592.74 g/mol
Exact Mass592.29
IUPAC Namemethyl 4-(anilinomethyl)benzoate;methyl 4-[[N-(cyclohexanecarbonyl)anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)C2CCCCC2)c2ccccc2)cc1.COC(=O)c1ccc(CNc2ccccc2)cc1
InChIInChI=1S/C22H25NO3.C15H15NO2/c1-26-22(25)19-14-12-17(13-15-19)16-23(20-10-6-3-7-11-20)21(24)18-8-4-2-5-9-18;1-18-15(17)13-9-7-12(8-10-13)11-16-14-5-3-2-4-6-14/h3,6-7,10-15,18H,2,4-5,8-9,16H2,1H3;2-10,16H,11H2,1H3
InChIKeyZCHUCHDJOPHCRD-UHFFFAOYSA-N
XLogP7.67
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.74
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-(anilinomethyl)benzoate;methyl 4-[[N-(cyclohexanecarbonyl)anilino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[(N-(4-acetyl-1,4-diazepane-1-carbonyl)anilino)methyl]benzoate;methyl 4-(anilinomethyl)benzoate
CID 159214517
methyl 4-[(N-cyclohexylanilino)methyl]benzoate
CID 174449163
methyl 4-[4-(anilinomethyl)phenyl]benzoate
CID 134537510
methyl 4-[(4-cyclohexylphenyl)methylamino]benzoate
CID 67485130
methyl 4-[cyclopentanecarbonyl(ethyl)amino]benzoate
CID 66998977
methyl 4-[benzyl(phenyl)carbamoyl]benzoate
CID 24819418
1-[[4-(2-aminoacetyl)phenyl]methyl]-3-cyclopentyl-1-phenylurea;methyl 4-[[N-(cyclopentylcarbamoyl)anilino]methyl]benzoate
CID 159783381
N-benzyl-N-[4-[2-(2-methylpropylamino)-2-oxoethyl]phenyl]cyclopentanecarboxamide
CID 46052504
methyl 8-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]naphthalene-2-carboxylate
CID 126718550
N-ethyl-N-phenylcyclohexanecarboxamide
CID 3884538
methyl 3-[2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]-2-oxoethyl]benzoate
CID 153004400
methyl 4-[(4-cyclohexylanilino)methyl]benzoate;methyl 4-formylbenzoate
CID 87417840

Frequently Asked Questions

What is the IUPAC name of methyl 4-(anilinomethyl)benzoate;methyl 4-[[N-(cyclohexanecarbonyl)anilino]methyl]benzoate?
The IUPAC name of methyl 4-(anilinomethyl)benzoate;methyl 4-[[N-(cyclohexanecarbonyl)anilino]methyl]benzoate (CID 162080781) is methyl 4-(anilinomethyl)benzoate;methyl 4-[[N-(cyclohexanecarbonyl)anilino]methyl]benzoate.
What is the SMILES notation for methyl 4-(anilinomethyl)benzoate;methyl 4-[[N-(cyclohexanecarbonyl)anilino]methyl]benzoate?
The canonical SMILES for methyl 4-(anilinomethyl)benzoate;methyl 4-[[N-(cyclohexanecarbonyl)anilino]methyl]benzoate is COC(=O)c1ccc(CN(C(=O)C2CCCCC2)c2ccccc2)cc1.COC(=O)c1ccc(CNc2ccccc2)cc1.
What is the InChIKey of methyl 4-(anilinomethyl)benzoate;methyl 4-[[N-(cyclohexanecarbonyl)anilino]methyl]benzoate?
The InChIKey is ZCHUCHDJOPHCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3.C15H15NO2/c1-26-22(25)19-14-12-17(13-15-19)16-23(20-10-6-3-7-11-20)21(24)18-8-4-2-5-9-18;1-18-15(17)13-9-7-12(8-10-13)11-16-14-5-3-2-4-6-14/h3,6-7,10-15,18H,2,4-5,8-9,16H2,1H3;2-10,16H,11H2,1H3.
What are the key properties of methyl 4-(anilinomethyl)benzoate;methyl 4-[[N-(cyclohexanecarbonyl)anilino]methyl]benzoate?
methyl 4-(anilinomethyl)benzoate;methyl 4-[[N-(cyclohexanecarbonyl)anilino]methyl]benzoate has a molecular weight of 592.74 g/mol, XLogP of 7.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(anilinomethyl)benzoate;methyl 4-[[N-(cyclohexanecarbonyl)anilino]methyl]benzoate is sourced from PubChem (CID 162080781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).