(3-methylphenyl)methyl 5-chloro-3-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate

C20H23ClN2O2 — CID 178171831

IUPAC(3-methylphenyl)methyl 5-chloro-3-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
SMILESCCN(C)/C=N/c1cc(Cl)cc(C(=O)OCc2cccc(C)c2)c1C
InChIInChI=1S/C20H23ClN2O2/c1-5-23(4)13-22-19-11-17(21)10-18(15(19)3)20(24)25-12-16-8-6-7-14(2)9-16/h6-11,13H,5,12H2,1-4H3/b22-13+
InChIKeyDYIURDILZMZCLN-LPYMAVHISA-N
MW358.87 g/mol
LogP4.93
Rot. Bonds6

About (3-methylphenyl)methyl 5-chloro-3-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate

(3-methylphenyl)methyl 5-chloro-3-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate (PubChem CID 178171831) has the molecular formula C20H23ClN2O2 and a molecular weight of 358.87 g/mol. Its IUPAC name is (3-methylphenyl)methyl 5-chloro-3-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate.

Molecular Properties

Compound Name(3-methylphenyl)methyl 5-chloro-3-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
PubChem CID178171831
Molecular FormulaC20H23ClN2O2
Molecular Weight358.87 g/mol
Exact Mass358.14
IUPAC Name(3-methylphenyl)methyl 5-chloro-3-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
SMILESCCN(C)/C=N/c1cc(Cl)cc(C(=O)OCc2cccc(C)c2)c1C
InChIInChI=1S/C20H23ClN2O2/c1-5-23(4)13-22-19-11-17(21)10-18(15(19)3)20(24)25-12-16-8-6-7-14(2)9-16/h6-11,13H,5,12H2,1-4H3/b22-13+
InChIKeyDYIURDILZMZCLN-LPYMAVHISA-N
XLogP4.93
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 54.93
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'}

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Related Compounds

(3-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155325082
(4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methoxybenzoate
CID 155325203
[3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2-fluoro-5-methylbenzoate
CID 155325110
(3-fluoro-4-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155325393
pyridin-3-ylmethyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155325351
(2-chlorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155325006
(4-chloro-2-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155325371
2-phenylethyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate
CID 155325361
(2-fluoro-4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 155325412
(2-fluorophenyl)methyl 3-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 155325442
[2-(trifluoromethyl)-4-pyridinyl]methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 155324797
2-(4-methylphenyl)ethyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate
CID 155325267

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methyl 5-chloro-3-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate?
The IUPAC name of (3-methylphenyl)methyl 5-chloro-3-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate (CID 178171831) is (3-methylphenyl)methyl 5-chloro-3-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate.
What is the SMILES notation for (3-methylphenyl)methyl 5-chloro-3-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate?
The canonical SMILES for (3-methylphenyl)methyl 5-chloro-3-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate is CCN(C)/C=N/c1cc(Cl)cc(C(=O)OCc2cccc(C)c2)c1C.
What is the InChIKey of (3-methylphenyl)methyl 5-chloro-3-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate?
The InChIKey is DYIURDILZMZCLN-LPYMAVHISA-N. The full InChI is InChI=1S/C20H23ClN2O2/c1-5-23(4)13-22-19-11-17(21)10-18(15(19)3)20(24)25-12-16-8-6-7-14(2)9-16/h6-11,13H,5,12H2,1-4H3/b22-13+.
What are the key properties of (3-methylphenyl)methyl 5-chloro-3-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate?
(3-methylphenyl)methyl 5-chloro-3-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate has a molecular weight of 358.87 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)methyl 5-chloro-3-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate is sourced from PubChem (CID 178171831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).