[4-[(4-methylphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate

C23H22N2O2 — CID 102305243

IUPAC[4-[(4-methylphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate
SMILESCc1ccc(/N=C/c2ccc(OC(=O)c3ccc(N(C)C)cc3)cc2)cc1
InChIInChI=1S/C23H22N2O2/c1-17-4-10-20(11-5-17)24-16-18-6-14-22(15-7-18)27-23(26)19-8-12-21(13-9-19)25(2)3/h4-16H,1-3H3/b24-16+
InChIKeyOAFLIPPUCLPAJB-LFVJCYFKSA-N
MW358.44 g/mol
LogP5.03
Rot. Bonds5

About [4-[(4-methylphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate

[4-[(4-methylphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate (PubChem CID 102305243) has the molecular formula C23H22N2O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is [4-[(4-methylphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[4-[(4-methylphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate
PubChem CID102305243
Molecular FormulaC23H22N2O2
Molecular Weight358.44 g/mol
Exact Mass358.17
IUPAC Name[4-[(4-methylphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate
SMILESCc1ccc(/N=C/c2ccc(OC(=O)c3ccc(N(C)C)cc3)cc2)cc1
InChIInChI=1S/C23H22N2O2/c1-17-4-10-20(11-5-17)24-16-18-6-14-22(15-7-18)27-23(26)19-8-12-21(13-9-19)25(2)3/h4-16H,1-3H3/b24-16+
InChIKeyOAFLIPPUCLPAJB-LFVJCYFKSA-N
XLogP5.03
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl) 4-[[4-(dimethylamino)phenyl]iminomethyl]benzoate
CID 102305273
[4-(trifluoromethyl)phenyl] 4-[[4-(dimethylamino)phenyl]iminomethyl]benzoate
CID 102305311
(4-methoxyphenyl) 4-[(4-methylphenyl)methylideneamino]benzoate
CID 102302331
[4-[(4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate
CID 102305242
[4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl] 4-hexoxybenzoate
CID 101361121
[4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl] 4-decoxybenzoate
CID 101361123
[4-[(4-octoxyphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate
CID 122390429
[4-[(4-methylphenyl)iminomethyl]phenyl] 4-(trifluoromethyl)benzoate
CID 102305246
(4-methoxyphenyl) 4-[(4-methoxyphenyl)methylideneamino]benzoate
CID 102302326
[4-[(4-hydroxyphenyl)iminomethyl]phenyl] 4-hydroxybenzoate
CID 102453857
[4-[(4-fluoro-3-methylphenyl)iminomethyl]phenyl] 4-methylbenzoate;formaldehyde
CID 143730124
4-[(4-methoxyphenyl)methylideneamino]-N,N-dimethylaniline
CID 3748752

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate?
The IUPAC name of [4-[(4-methylphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate (CID 102305243) is [4-[(4-methylphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate.
What is the SMILES notation for [4-[(4-methylphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate?
The canonical SMILES for [4-[(4-methylphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate is Cc1ccc(/N=C/c2ccc(OC(=O)c3ccc(N(C)C)cc3)cc2)cc1.
What is the InChIKey of [4-[(4-methylphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate?
The InChIKey is OAFLIPPUCLPAJB-LFVJCYFKSA-N. The full InChI is InChI=1S/C23H22N2O2/c1-17-4-10-20(11-5-17)24-16-18-6-14-22(15-7-18)27-23(26)19-8-12-21(13-9-19)25(2)3/h4-16H,1-3H3/b24-16+.
What are the key properties of [4-[(4-methylphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate?
[4-[(4-methylphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate has a molecular weight of 358.44 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate is sourced from PubChem (CID 102305243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).