methyl 4-[(4-cyclohexylanilino)methyl]benzoate;methyl 4-formylbenzoate

C30H33NO5 — CID 87417840

IUPACmethyl 4-[(4-cyclohexylanilino)methyl]benzoate;methyl 4-formylbenzoate
SMILESCOC(=O)c1ccc(C=O)cc1.COC(=O)c1ccc(CNc2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C21H25NO2.C9H8O3/c1-24-21(23)19-9-7-16(8-10-19)15-22-20-13-11-18(12-14-20)17-5-3-2-4-6-17;1-12-9(11)8-4-2-7(6-10)3-5-8/h7-14,17,22H,2-6,15H2,1H3;2-6H,1H3
InChIKeyXAIONAZJFNOYCS-UHFFFAOYSA-N
MW487.60 g/mol
LogP6.42
Rot. Bonds7

About methyl 4-[(4-cyclohexylanilino)methyl]benzoate;methyl 4-formylbenzoate

methyl 4-[(4-cyclohexylanilino)methyl]benzoate;methyl 4-formylbenzoate (PubChem CID 87417840) has the molecular formula C30H33NO5 and a molecular weight of 487.60 g/mol. Its IUPAC name is methyl 4-[(4-cyclohexylanilino)methyl]benzoate;methyl 4-formylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(4-cyclohexylanilino)methyl]benzoate;methyl 4-formylbenzoate
PubChem CID87417840
Molecular FormulaC30H33NO5
Molecular Weight487.60 g/mol
Exact Mass487.24
IUPAC Namemethyl 4-[(4-cyclohexylanilino)methyl]benzoate;methyl 4-formylbenzoate
SMILESCOC(=O)c1ccc(C=O)cc1.COC(=O)c1ccc(CNc2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C21H25NO2.C9H8O3/c1-24-21(23)19-9-7-16(8-10-19)15-22-20-13-11-18(12-14-20)17-5-3-2-4-6-17;1-12-9(11)8-4-2-7(6-10)3-5-8/h7-14,17,22H,2-6,15H2,1H3;2-6H,1H3
InChIKeyXAIONAZJFNOYCS-UHFFFAOYSA-N
XLogP6.42
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(4-cyclohexylphenyl)methylamino]benzoate
CID 67485130
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-cyclohexylphenyl)iminomethyl]benzoate
CID 67483323
4-cyclooctylbenzaldehyde
CID 12923818
4-cycloheptylbenzaldehyde
CID 21484445
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-[[[2-(4-formylbenzoyl)oxyacetyl]amino]methyl]benzoate
CID 7669974
methyl 4-[(4-methoxyanilino)methyl]benzoate;hydrochloride
CID 141308228
ethane;methyl 4-formylbenzoate
CID 91069506
methyl 4-[[2-amino-1-(4-cyclohexylphenyl)ethoxy]methyl]benzoate
CID 10595141

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-cyclohexylanilino)methyl]benzoate;methyl 4-formylbenzoate?
The IUPAC name of methyl 4-[(4-cyclohexylanilino)methyl]benzoate;methyl 4-formylbenzoate (CID 87417840) is methyl 4-[(4-cyclohexylanilino)methyl]benzoate;methyl 4-formylbenzoate.
What is the SMILES notation for methyl 4-[(4-cyclohexylanilino)methyl]benzoate;methyl 4-formylbenzoate?
The canonical SMILES for methyl 4-[(4-cyclohexylanilino)methyl]benzoate;methyl 4-formylbenzoate is COC(=O)c1ccc(C=O)cc1.COC(=O)c1ccc(CNc2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of methyl 4-[(4-cyclohexylanilino)methyl]benzoate;methyl 4-formylbenzoate?
The InChIKey is XAIONAZJFNOYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2.C9H8O3/c1-24-21(23)19-9-7-16(8-10-19)15-22-20-13-11-18(12-14-20)17-5-3-2-4-6-17;1-12-9(11)8-4-2-7(6-10)3-5-8/h7-14,17,22H,2-6,15H2,1H3;2-6H,1H3.
What are the key properties of methyl 4-[(4-cyclohexylanilino)methyl]benzoate;methyl 4-formylbenzoate?
methyl 4-[(4-cyclohexylanilino)methyl]benzoate;methyl 4-formylbenzoate has a molecular weight of 487.60 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-cyclohexylanilino)methyl]benzoate;methyl 4-formylbenzoate is sourced from PubChem (CID 87417840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).