(4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methoxybenzoate

C20H23ClN2O3 — CID 155325203

IUPAC(4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methoxybenzoate
SMILESCCN(C)/C=N/c1cc(OC)c(C(=O)OCc2ccc(C)cc2)cc1Cl
InChIInChI=1S/C20H23ClN2O3/c1-5-23(3)13-22-18-11-19(25-4)16(10-17(18)21)20(24)26-12-15-8-6-14(2)7-9-15/h6-11,13H,5,12H2,1-4H3/b22-13+
InChIKeyCDZDLELWKMSRKY-LPYMAVHISA-N
MW374.87 g/mol
LogP4.63
Rot. Bonds7

About (4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methoxybenzoate

(4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methoxybenzoate (PubChem CID 155325203) has the molecular formula C20H23ClN2O3 and a molecular weight of 374.87 g/mol. Its IUPAC name is (4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methoxybenzoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methoxybenzoate
PubChem CID155325203
Molecular FormulaC20H23ClN2O3
Molecular Weight374.87 g/mol
Exact Mass374.14
IUPAC Name(4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methoxybenzoate
SMILESCCN(C)/C=N/c1cc(OC)c(C(=O)OCc2ccc(C)cc2)cc1Cl
InChIInChI=1S/C20H23ClN2O3/c1-5-23(3)13-22-18-11-19(25-4)16(10-17(18)21)20(24)26-12-15-8-6-14(2)7-9-15/h6-11,13H,5,12H2,1-4H3/b22-13+
InChIKeyCDZDLELWKMSRKY-LPYMAVHISA-N
XLogP4.63
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(4-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-3-fluoro-2-methylbenzoate
CID 155324885
(2-fluoro-4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 155325412
[4-(1-cyanocyclopropyl)phenyl]methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 155324795
2-(4-methylphenyl)ethyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate
CID 155325267
(4-methylphenyl)methyl 2,4,5-trimethoxybenzoate
CID 2438152
[2-(trifluoromethyl)-4-pyridinyl]methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 155324797
(3-methylphenyl)methyl 5-chloro-3-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 178171831
(5-methyl-2-pyridinyl)methyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate
CID 155325266
2-trimethylsilylethyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 174021379
(3-fluoro-4-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155325393
(2-chlorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155325006
(3-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155325082

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methoxybenzoate?
The IUPAC name of (4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methoxybenzoate (CID 155325203) is (4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methoxybenzoate.
What is the SMILES notation for (4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methoxybenzoate?
The canonical SMILES for (4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methoxybenzoate is CCN(C)/C=N/c1cc(OC)c(C(=O)OCc2ccc(C)cc2)cc1Cl.
What is the InChIKey of (4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methoxybenzoate?
The InChIKey is CDZDLELWKMSRKY-LPYMAVHISA-N. The full InChI is InChI=1S/C20H23ClN2O3/c1-5-23(3)13-22-18-11-19(25-4)16(10-17(18)21)20(24)26-12-15-8-6-14(2)7-9-15/h6-11,13H,5,12H2,1-4H3/b22-13+.
What are the key properties of (4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methoxybenzoate?
(4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methoxybenzoate has a molecular weight of 374.87 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methoxybenzoate is sourced from PubChem (CID 155325203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).