4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid;hydrochloride

C21H24ClF3N2O2 — CID 162371239

IUPAC4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid;hydrochloride
SMILESCCN(C)/C=N/c1c(Cc2cccc(C(F)(F)F)c2)cc(C(=O)O)c(C)c1C.Cl
InChIInChI=1S/C21H23F3N2O2.ClH/c1-5-26(4)12-25-19-14(3)13(2)18(20(27)28)11-16(19)9-15-7-6-8-17(10-15)21(22,23)24;/h6-8,10-12H,5,9H2,1-4H3,(H,27,28);1H/b25-12+;
InChIKeyDBBYCIPQGNVFDT-CYUVEUGNSA-N
MW428.88 g/mol
LogP5.64
Rot. Bonds6

About 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid;hydrochloride

4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid;hydrochloride (PubChem CID 162371239) has the molecular formula C21H24ClF3N2O2 and a molecular weight of 428.88 g/mol. Its IUPAC name is 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid;hydrochloride
PubChem CID162371239
Molecular FormulaC21H24ClF3N2O2
Molecular Weight428.88 g/mol
Exact Mass428.15
IUPAC Name4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid;hydrochloride
SMILESCCN(C)/C=N/c1c(Cc2cccc(C(F)(F)F)c2)cc(C(=O)O)c(C)c1C.Cl
InChIInChI=1S/C21H23F3N2O2.ClH/c1-5-26(4)12-25-19-14(3)13(2)18(20(27)28)11-16(19)9-15-7-6-8-17(10-15)21(22,23)24;/h6-8,10-12H,5,9H2,1-4H3,(H,27,28);1H/b25-12+;
InChIKeyDBBYCIPQGNVFDT-CYUVEUGNSA-N
XLogP5.64
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.88
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid;hydrochloride with MolForge

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Related Compounds

[3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2-fluoro-5-methylbenzoate
CID 155325110
N'-[5-chloro-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide
CID 154647900
[2-fluoro-4-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-3-methyl-2-(trifluoromethyl)benzoate
CID 155325281
9-ethyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9-tetrahydroquinolizine-1-carboxylic acid
CID 129080105
(3-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155325082
2-(2-oxobut-3-enyl)-6-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid
CID 167682714
N-[5-fluoro-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-N-methylformamide
CID 175178417
6-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxylic acid
CID 70280706
2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid
CID 149120957
[2-fluoro-4-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2-methyl-5-(trifluoromethyl)benzoate
CID 155324993
3-(dimethylamino)-3-methyl-1-[3-(trifluoromethyl)phenyl]pentan-2-one
CID 79052661
acetic acid;[3-(trifluoromethyl)phenyl]methanol
CID 71340400

Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid;hydrochloride (CID 162371239) is 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid;hydrochloride is CCN(C)/C=N/c1c(Cc2cccc(C(F)(F)F)c2)cc(C(=O)O)c(C)c1C.Cl.
What is the InChIKey of 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid;hydrochloride?
The InChIKey is DBBYCIPQGNVFDT-CYUVEUGNSA-N. The full InChI is InChI=1S/C21H23F3N2O2.ClH/c1-5-26(4)12-25-19-14(3)13(2)18(20(27)28)11-16(19)9-15-7-6-8-17(10-15)21(22,23)24;/h6-8,10-12H,5,9H2,1-4H3,(H,27,28);1H/b25-12+;.
What are the key properties of 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid;hydrochloride?
4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid;hydrochloride has a molecular weight of 428.88 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 162371239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).