[4-[1-chloro-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate;hydrochloride

C21H25Cl2NO4 — CID 19880708

IUPAC[4-[1-chloro-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate;hydrochloride
SMILESCNCC(Cl)c1ccc(OC(=O)c2ccc(C)cc2)c(OC(=O)C(C)C)c1.Cl
InChIInChI=1S/C21H24ClNO4.ClH/c1-13(2)20(24)27-19-11-16(17(22)12-23-4)9-10-18(19)26-21(25)15-7-5-14(3)6-8-15;/h5-11,13,17,23H,12H2,1-4H3;1H
InChIKeyKZNDXEFGQPBVEN-UHFFFAOYSA-N
MW426.34 g/mol
LogP4.70
Rot. Bonds7

About [4-[1-chloro-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate;hydrochloride

[4-[1-chloro-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate;hydrochloride (PubChem CID 19880708) has the molecular formula C21H25Cl2NO4 and a molecular weight of 426.34 g/mol. Its IUPAC name is [4-[1-chloro-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate;hydrochloride.

Molecular Properties

Compound Name[4-[1-chloro-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate;hydrochloride
PubChem CID19880708
Molecular FormulaC21H25Cl2NO4
Molecular Weight426.34 g/mol
Exact Mass425.12
IUPAC Name[4-[1-chloro-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate;hydrochloride
SMILESCNCC(Cl)c1ccc(OC(=O)c2ccc(C)cc2)c(OC(=O)C(C)C)c1.Cl
InChIInChI=1S/C21H24ClNO4.ClH/c1-13(2)20(24)27-19-11-16(17(22)12-23-4)9-10-18(19)26-21(25)15-7-5-14(3)6-8-15;/h5-11,13,17,23H,12H2,1-4H3;1H
InChIKeyKZNDXEFGQPBVEN-UHFFFAOYSA-N
XLogP4.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 13080818
[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 163203538
[4-(2-chloro-1-hydroxyethyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 12800316
[2-(2,2-dichloroacetyl)oxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dichloroacetate
CID 134501095
[4-(3-amino-2-ethyl-1-hydroxy-4,4-dimethylpentyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride
CID 70582576
[4-[2-(cyclopentylamino)-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride
CID 70552294
[4-[2-[(tert-butylamino)methyl]-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride
CID 70582582
[2-(4-methylbenzoyl)oxy-4-[2-(propan-2-ylamino)acetyl]phenyl] 4-methylbenzoate
CID 13080773
[4-ethyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 18510202
[5-[1-hydroxy-2-[2-oxoethenyl(phenylmethoxy)amino]ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate
CID 88611313
[4-[2-(cyclopentylamino)-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 13080825
[5-(2-amino-1-chloroethyl)-2-(dimethylsulfamoyloxy)phenyl] 2-methylpropanoate;hydrochloride
CID 19880685

Frequently Asked Questions

What is the IUPAC name of [4-[1-chloro-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate;hydrochloride?
The IUPAC name of [4-[1-chloro-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate;hydrochloride (CID 19880708) is [4-[1-chloro-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate;hydrochloride.
What is the SMILES notation for [4-[1-chloro-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate;hydrochloride?
The canonical SMILES for [4-[1-chloro-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate;hydrochloride is CNCC(Cl)c1ccc(OC(=O)c2ccc(C)cc2)c(OC(=O)C(C)C)c1.Cl.
What is the InChIKey of [4-[1-chloro-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate;hydrochloride?
The InChIKey is KZNDXEFGQPBVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO4.ClH/c1-13(2)20(24)27-19-11-16(17(22)12-23-4)9-10-18(19)26-21(25)15-7-5-14(3)6-8-15;/h5-11,13,17,23H,12H2,1-4H3;1H.
What are the key properties of [4-[1-chloro-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate;hydrochloride?
[4-[1-chloro-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate;hydrochloride has a molecular weight of 426.34 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-chloro-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate;hydrochloride is sourced from PubChem (CID 19880708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).