[(4-methylphenyl)-phenylmethyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate

C27H30N2O2 — CID 155324946

IUPAC[(4-methylphenyl)-phenylmethyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
SMILESCCN(C)/C=N/c1ccc(C(=O)OC(c2ccccc2)c2ccc(C)cc2)c(C)c1C
InChIInChI=1S/C27H30N2O2/c1-6-29(5)18-28-25-17-16-24(20(3)21(25)4)27(30)31-26(22-10-8-7-9-11-22)23-14-12-19(2)13-15-23/h7-18,26H,6H2,1-5H3/b28-18+
InChIKeyKKQMQMPYKBFGNZ-MTDXEUNCSA-N
MW414.55 g/mol
LogP6.17
Rot. Bonds7

About [(4-methylphenyl)-phenylmethyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate

[(4-methylphenyl)-phenylmethyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate (PubChem CID 155324946) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is [(4-methylphenyl)-phenylmethyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate.

Molecular Properties

Compound Name[(4-methylphenyl)-phenylmethyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
PubChem CID155324946
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name[(4-methylphenyl)-phenylmethyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
SMILESCCN(C)/C=N/c1ccc(C(=O)OC(c2ccccc2)c2ccc(C)cc2)c(C)c1C
InChIInChI=1S/C27H30N2O2/c1-6-29(5)18-28-25-17-16-24(20(3)21(25)4)27(30)31-26(22-10-8-7-9-11-22)23-14-12-19(2)13-15-23/h7-18,26H,6H2,1-5H3/b28-18+
InChIKeyKKQMQMPYKBFGNZ-MTDXEUNCSA-N
XLogP6.17
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(4-methylphenyl)-phenylmethyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate with MolForge

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Related Compounds

[cyclopropyl-(4-methylphenyl)methyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155324950
1-(4-methylphenyl)ethyl 4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 155324949
(4-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-3-fluoro-2-methylbenzoate
CID 155324885
(3-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155325082
(2,4,6-trifluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155325447
[4,4,4-trifluoro-1-(4-methylphenyl)butyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155324948
[(S)-(4-methylphenyl)-phenylmethyl] acetate
CID 40534934
[(4-methylphenyl)-phenylmethyl] 2,3,4,5,6-pentafluorobenzoate
CID 71619878
benzhydryl 2-[hydroxy(methyl)amino]benzoate
CID 174834838
[(4-methylphenyl)-phenylmethyl] phenyl carbonate
CID 23655369
2-phenylethyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate
CID 155325361
N'-(2,5-dimethylphenyl)-N-ethyl-N-methylmethanimidamide
CID 66796149

Frequently Asked Questions

What is the IUPAC name of [(4-methylphenyl)-phenylmethyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate?
The IUPAC name of [(4-methylphenyl)-phenylmethyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate (CID 155324946) is [(4-methylphenyl)-phenylmethyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate.
What is the SMILES notation for [(4-methylphenyl)-phenylmethyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate?
The canonical SMILES for [(4-methylphenyl)-phenylmethyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate is CCN(C)/C=N/c1ccc(C(=O)OC(c2ccccc2)c2ccc(C)cc2)c(C)c1C.
What is the InChIKey of [(4-methylphenyl)-phenylmethyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate?
The InChIKey is KKQMQMPYKBFGNZ-MTDXEUNCSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-6-29(5)18-28-25-17-16-24(20(3)21(25)4)27(30)31-26(22-10-8-7-9-11-22)23-14-12-19(2)13-15-23/h7-18,26H,6H2,1-5H3/b28-18+.
What are the key properties of [(4-methylphenyl)-phenylmethyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate?
[(4-methylphenyl)-phenylmethyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate has a molecular weight of 414.55 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methylphenyl)-phenylmethyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate is sourced from PubChem (CID 155324946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).