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

C21H25ClN2O2 — CID 155325371

IUPAC(4-chloro-2-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
SMILESCCN(C)/C=N/c1cc(C)c(C(=O)OCc2ccc(Cl)cc2C)cc1C
InChIInChI=1S/C21H25ClN2O2/c1-6-24(5)13-23-20-11-15(3)19(10-16(20)4)21(25)26-12-17-7-8-18(22)9-14(17)2/h7-11,13H,6,12H2,1-5H3/b23-13+
InChIKeyMPCSYHNAEVCVBT-YDZHTSKRSA-N
MW372.90 g/mol
LogP5.23
Rot. Bonds6

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

(4-chloro-2-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate (PubChem CID 155325371) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
PubChem CID155325371
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Name(4-chloro-2-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
SMILESCCN(C)/C=N/c1cc(C)c(C(=O)OCc2ccc(Cl)cc2C)cc1C
InChIInChI=1S/C21H25ClN2O2/c1-6-24(5)13-23-20-11-15(3)19(10-16(20)4)21(25)26-12-17-7-8-18(22)9-14(17)2/h7-11,13H,6,12H2,1-5H3/b23-13+
InChIKeyMPCSYHNAEVCVBT-YDZHTSKRSA-N
XLogP5.23
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.90
LogP ≤ 55.23
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

(2-fluoro-4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 155325412
(4,5-difluoro-2-methoxyphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155324766
(3,4-dichlorophenyl) 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155325189
[2-fluoro-4-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2-methyl-5-(trifluoromethyl)benzoate
CID 155324993
[2-(trifluoromethyl)-4-pyridinyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155325248
N-ethyl-N'-[4-[2-(4-ethylphenyl)acetyl]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 163372451
[4-(difluoromethoxy)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate;oxalic acid
CID 172580439
2-trimethylsilylethyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 174021379
(5-methyl-2-pyridinyl)methyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate
CID 155325266
(4-pyridin-2-ylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155324959
N'-[4-[2-(3-chloro-N-methylanilino)acetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 142458820
[2-(trifluoromethyl)-4-pyridinyl]methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 155324797

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate?
The IUPAC name of (4-chloro-2-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate (CID 155325371) is (4-chloro-2-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate.
What is the SMILES notation for (4-chloro-2-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate?
The canonical SMILES for (4-chloro-2-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate is CCN(C)/C=N/c1cc(C)c(C(=O)OCc2ccc(Cl)cc2C)cc1C.
What is the InChIKey of (4-chloro-2-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate?
The InChIKey is MPCSYHNAEVCVBT-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H25ClN2O2/c1-6-24(5)13-23-20-11-15(3)19(10-16(20)4)21(25)26-12-17-7-8-18(22)9-14(17)2/h7-11,13H,6,12H2,1-5H3/b23-13+.
What are the key properties of (4-chloro-2-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate?
(4-chloro-2-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate has a molecular weight of 372.90 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate is sourced from PubChem (CID 155325371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).