[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate

C19H21ClN2O4 — CID 9079295

IUPAC[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESCc1ccc(OCCNC(=O)COC(=O)c2ccc(Cl)c(N)c2)c(C)c1
InChIInChI=1S/C19H21ClN2O4/c1-12-3-6-17(13(2)9-12)25-8-7-22-18(23)11-26-19(24)14-4-5-15(20)16(21)10-14/h3-6,9-10H,7-8,11,21H2,1-2H3,(H,22,23)
InChIKeyMPFPMWGMJCNTMK-UHFFFAOYSA-N
MW376.84 g/mol
LogP2.89
Rot. Bonds7

About [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate

[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate (PubChem CID 9079295) has the molecular formula C19H21ClN2O4 and a molecular weight of 376.84 g/mol. Its IUPAC name is [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
PubChem CID9079295
Molecular FormulaC19H21ClN2O4
Molecular Weight376.84 g/mol
Exact Mass376.12
IUPAC Name[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESCc1ccc(OCCNC(=O)COC(=O)c2ccc(Cl)c(N)c2)c(C)c1
InChIInChI=1S/C19H21ClN2O4/c1-12-3-6-17(13(2)9-12)25-8-7-22-18(23)11-26-19(24)14-4-5-15(20)16(21)10-14/h3-6,9-10H,7-8,11,21H2,1-2H3,(H,22,23)
InChIKeyMPFPMWGMJCNTMK-UHFFFAOYSA-N
XLogP2.89
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 9203133
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-cyanobenzoate
CID 9201972
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate
CID 9008510
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 8581441
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 9009190
2-(4-chlorophenoxy)-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide
CID 9194409
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 8653004
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,4-difluorobenzoate
CID 9200279
[2-(2-methoxyethylamino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 61485706
[2-oxo-2-(prop-2-enylamino)ethyl] 3-amino-4-chlorobenzoate
CID 2571579
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-amino-4-chlorobenzoate
CID 2571549
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2390717

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate (CID 9079295) is [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate is Cc1ccc(OCCNC(=O)COC(=O)c2ccc(Cl)c(N)c2)c(C)c1.
What is the InChIKey of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The InChIKey is MPFPMWGMJCNTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4/c1-12-3-6-17(13(2)9-12)25-8-7-22-18(23)11-26-19(24)14-4-5-15(20)16(21)10-14/h3-6,9-10H,7-8,11,21H2,1-2H3,(H,22,23).
What are the key properties of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate has a molecular weight of 376.84 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 9079295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).