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

C21H25ClN2O2 — CID 155325267

IUPAC2-(4-methylphenyl)ethyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate
SMILESCCN(C)/C=N/c1cc(Cl)c(C(=O)OCCc2ccc(C)cc2)cc1C
InChIInChI=1S/C21H25ClN2O2/c1-5-24(4)14-23-20-13-19(22)18(12-16(20)3)21(25)26-11-10-17-8-6-15(2)7-9-17/h6-9,12-14H,5,10-11H2,1-4H3/b23-14+
InChIKeyHIZKVZWVUCGEAM-OEAKJJBVSA-N
MW372.90 g/mol
LogP4.97
Rot. Bonds7

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

2-(4-methylphenyl)ethyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate (PubChem CID 155325267) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is 2-(4-methylphenyl)ethyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate.

Molecular Properties

Compound Name2-(4-methylphenyl)ethyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate
PubChem CID155325267
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Name2-(4-methylphenyl)ethyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate
SMILESCCN(C)/C=N/c1cc(Cl)c(C(=O)OCCc2ccc(C)cc2)cc1C
InChIInChI=1S/C21H25ClN2O2/c1-5-24(4)14-23-20-13-19(22)18(12-16(20)3)21(25)26-11-10-17-8-6-15(2)7-9-17/h6-9,12-14H,5,10-11H2,1-4H3/b23-14+
InChIKeyHIZKVZWVUCGEAM-OEAKJJBVSA-N
XLogP4.97
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 54.97
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)ethyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate?
The IUPAC name of 2-(4-methylphenyl)ethyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate (CID 155325267) is 2-(4-methylphenyl)ethyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate.
What is the SMILES notation for 2-(4-methylphenyl)ethyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate?
The canonical SMILES for 2-(4-methylphenyl)ethyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate is CCN(C)/C=N/c1cc(Cl)c(C(=O)OCCc2ccc(C)cc2)cc1C.
What is the InChIKey of 2-(4-methylphenyl)ethyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate?
The InChIKey is HIZKVZWVUCGEAM-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H25ClN2O2/c1-5-24(4)14-23-20-13-19(22)18(12-16(20)3)21(25)26-11-10-17-8-6-15(2)7-9-17/h6-9,12-14H,5,10-11H2,1-4H3/b23-14+.
What are the key properties of 2-(4-methylphenyl)ethyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate?
2-(4-methylphenyl)ethyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate has a molecular weight of 372.90 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)ethyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate is sourced from PubChem (CID 155325267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).