[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-aminobenzoate

C16H15ClN2O3 — CID 7781202

IUPAC[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-aminobenzoate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(N)cc1
InChIInChI=1S/C16H15ClN2O3/c1-10-13(17)3-2-4-14(10)19-15(20)9-22-16(21)11-5-7-12(18)8-6-11/h2-8H,9,18H2,1H3,(H,19,20)
InChIKeyLDYGZEQBSGMVGA-UHFFFAOYSA-N
MW318.76 g/mol
LogP3.03
Rot. Bonds4

About [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-aminobenzoate

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-aminobenzoate (PubChem CID 7781202) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-aminobenzoate.

Molecular Properties

Compound Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-aminobenzoate
PubChem CID7781202
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-aminobenzoate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(N)cc1
InChIInChI=1S/C16H15ClN2O3/c1-10-13(17)3-2-4-14(10)19-15(20)9-22-16(21)11-5-7-12(18)8-6-11/h2-8H,9,18H2,1H3,(H,19,20)
InChIKeyLDYGZEQBSGMVGA-UHFFFAOYSA-N
XLogP3.03
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-fluorobenzoate
CID 725032
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204311
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-fluorobenzoate
CID 725041
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate
CID 46818612
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7485087
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 28561396
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626180
ethyl 4-[[3-(3-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate
CID 108955120
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
CID 55998208
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681361
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781295
[2-(2,3-dichloroanilino)-2-oxoethyl] 4-ethylbenzoate
CID 8015070

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-aminobenzoate?
The IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-aminobenzoate (CID 7781202) is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-aminobenzoate.
What is the SMILES notation for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-aminobenzoate?
The canonical SMILES for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-aminobenzoate is Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(N)cc1.
What is the InChIKey of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-aminobenzoate?
The InChIKey is LDYGZEQBSGMVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-10-13(17)3-2-4-14(10)19-15(20)9-22-16(21)11-5-7-12(18)8-6-11/h2-8H,9,18H2,1H3,(H,19,20).
What are the key properties of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-aminobenzoate?
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-aminobenzoate has a molecular weight of 318.76 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-aminobenzoate is sourced from PubChem (CID 7781202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).