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

C19H22ClN3O2 — CID 155325266

IUPAC(5-methyl-2-pyridinyl)methyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate
SMILESCCN(C)/C=N/c1cc(Cl)c(C(=O)OCc2ccc(C)cn2)cc1C
InChIInChI=1S/C19H22ClN3O2/c1-5-23(4)12-22-18-9-17(20)16(8-14(18)3)19(24)25-11-15-7-6-13(2)10-21-15/h6-10,12H,5,11H2,1-4H3/b22-12+
InChIKeyDWFAFGJWSQHZLL-WSDLNYQXSA-N
MW359.86 g/mol
LogP4.32
Rot. Bonds6

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

(5-methyl-2-pyridinyl)methyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate (PubChem CID 155325266) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is (5-methyl-2-pyridinyl)methyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate.

Molecular Properties

Compound Name(5-methyl-2-pyridinyl)methyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate
PubChem CID155325266
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Name(5-methyl-2-pyridinyl)methyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate
SMILESCCN(C)/C=N/c1cc(Cl)c(C(=O)OCc2ccc(C)cn2)cc1C
InChIInChI=1S/C19H22ClN3O2/c1-5-23(4)12-22-18-9-17(20)16(8-14(18)3)19(24)25-11-15-7-6-13(2)10-21-15/h6-10,12H,5,11H2,1-4H3/b22-12+
InChIKeyDWFAFGJWSQHZLL-WSDLNYQXSA-N
XLogP4.32
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 54.32
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

2-(4-methylphenyl)ethyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate
CID 155325267
2-phenylethyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate
CID 155325361
(4-chloro-2-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155325371
(4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methoxybenzoate
CID 155325203
(3,4-dichlorophenyl) 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155325189
(2-fluoro-4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 155325412
[2-(trifluoromethyl)-4-pyridinyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155325248
N'-[4-[2-(3,4-dichlorophenoxy)acetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 135362934
[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
(4-pyridin-2-ylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155324959
(2-chlorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155325006

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-pyridinyl)methyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate?
The IUPAC name of (5-methyl-2-pyridinyl)methyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate (CID 155325266) is (5-methyl-2-pyridinyl)methyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate.
What is the SMILES notation for (5-methyl-2-pyridinyl)methyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate?
The canonical SMILES for (5-methyl-2-pyridinyl)methyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate is CCN(C)/C=N/c1cc(Cl)c(C(=O)OCc2ccc(C)cn2)cc1C.
What is the InChIKey of (5-methyl-2-pyridinyl)methyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate?
The InChIKey is DWFAFGJWSQHZLL-WSDLNYQXSA-N. The full InChI is InChI=1S/C19H22ClN3O2/c1-5-23(4)12-22-18-9-17(20)16(8-14(18)3)19(24)25-11-15-7-6-13(2)10-21-15/h6-10,12H,5,11H2,1-4H3/b22-12+.
What are the key properties of (5-methyl-2-pyridinyl)methyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate?
(5-methyl-2-pyridinyl)methyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate has a molecular weight of 359.86 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-pyridinyl)methyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate is sourced from PubChem (CID 155325266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).