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

C20H23ClN2O2 — CID 155325361

IUPAC2-phenylethyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate
SMILESCCN(C)/C=N/c1cc(Cl)c(C(=O)OCCc2ccccc2)cc1C
InChIInChI=1S/C20H23ClN2O2/c1-4-23(3)14-22-19-13-18(21)17(12-15(19)2)20(24)25-11-10-16-8-6-5-7-9-16/h5-9,12-14H,4,10-11H2,1-3H3/b22-14+
InChIKeyHTHOQBIEEWUUCM-HYARGMPZSA-N
MW358.87 g/mol
LogP4.66
Rot. Bonds7

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

2-phenylethyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate (PubChem CID 155325361) has the molecular formula C20H23ClN2O2 and a molecular weight of 358.87 g/mol. Its IUPAC name is 2-phenylethyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate.

Molecular Properties

Compound Name2-phenylethyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate
PubChem CID155325361
Molecular FormulaC20H23ClN2O2
Molecular Weight358.87 g/mol
Exact Mass358.14
IUPAC Name2-phenylethyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate
SMILESCCN(C)/C=N/c1cc(Cl)c(C(=O)OCCc2ccccc2)cc1C
InChIInChI=1S/C20H23ClN2O2/c1-4-23(3)14-22-19-13-18(21)17(12-15(19)2)20(24)25-11-10-16-8-6-5-7-9-16/h5-9,12-14H,4,10-11H2,1-3H3/b22-14+
InChIKeyHTHOQBIEEWUUCM-HYARGMPZSA-N
XLogP4.66
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 54.66
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-(4-methylphenyl)ethyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate
CID 155325267
(5-methyl-2-pyridinyl)methyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate
CID 155325266
N'-(4-benzoyl-2,5-dimethylphenyl)-N-ethyl-N-methylmethanimidamide;hypochlorous acid
CID 118310253
(4-chloro-2-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155325371
2-trimethylsilylethyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 174021379
N-ethyl-N'-[4-[2-(4-ethylphenyl)acetyl]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 163372451
(4-pyridin-2-ylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155324959
[4-(difluoromethoxy)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate;oxalic acid
CID 172580439
N'-[4-[2-(3,4-dichlorophenoxy)acetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 135362934
[2-(trifluoromethyl)-4-pyridinyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155325248
(3-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155325082
N-ethyl-N'-[4-[2-(2-fluorophenoxy)acetyl]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 150453946

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate?
The IUPAC name of 2-phenylethyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate (CID 155325361) is 2-phenylethyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate.
What is the SMILES notation for 2-phenylethyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate?
The canonical SMILES for 2-phenylethyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate is CCN(C)/C=N/c1cc(Cl)c(C(=O)OCCc2ccccc2)cc1C.
What is the InChIKey of 2-phenylethyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate?
The InChIKey is HTHOQBIEEWUUCM-HYARGMPZSA-N. The full InChI is InChI=1S/C20H23ClN2O2/c1-4-23(3)14-22-19-13-18(21)17(12-15(19)2)20(24)25-11-10-16-8-6-5-7-9-16/h5-9,12-14H,4,10-11H2,1-3H3/b22-14+.
What are the key properties of 2-phenylethyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate?
2-phenylethyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate has a molecular weight of 358.87 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-5-methylbenzoate is sourced from PubChem (CID 155325361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).