[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-amino-5-chlorobenzoate

C19H21ClN2O3 — CID 7472486

IUPAC[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-amino-5-chlorobenzoate
SMILESCc1cccc(C(C)C)c1NC(=O)COC(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C19H21ClN2O3/c1-11(2)14-6-4-5-12(3)18(14)22-17(23)10-25-19(24)15-9-13(20)7-8-16(15)21/h4-9,11H,10,21H2,1-3H3,(H,22,23)
InChIKeyJIIGMKPGOZCCGG-UHFFFAOYSA-N
MW360.84 g/mol
LogP4.15
Rot. Bonds5

About [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-amino-5-chlorobenzoate

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-amino-5-chlorobenzoate (PubChem CID 7472486) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-amino-5-chlorobenzoate.

Molecular Properties

Compound Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-amino-5-chlorobenzoate
PubChem CID7472486
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-amino-5-chlorobenzoate
SMILESCc1cccc(C(C)C)c1NC(=O)COC(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C19H21ClN2O3/c1-11(2)14-6-4-5-12(3)18(14)22-17(23)10-25-19(24)15-9-13(20)7-8-16(15)21/h4-9,11H,10,21H2,1-3H3,(H,22,23)
InChIKeyJIIGMKPGOZCCGG-UHFFFAOYSA-N
XLogP4.15
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 54.15
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-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990116
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzoate
CID 2105140
1-O-methyl 4-O-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 9112146
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228723
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-carbamoylbenzoate
CID 30799895
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518301
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2337018
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7505403
2-(4-chlorophenyl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 2165744
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2572755
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-formylbenzoate
CID 2505181
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 8806754

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-amino-5-chlorobenzoate?
The IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-amino-5-chlorobenzoate (CID 7472486) is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-amino-5-chlorobenzoate.
What is the SMILES notation for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-amino-5-chlorobenzoate?
The canonical SMILES for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-amino-5-chlorobenzoate is Cc1cccc(C(C)C)c1NC(=O)COC(=O)c1cc(Cl)ccc1N.
What is the InChIKey of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-amino-5-chlorobenzoate?
The InChIKey is JIIGMKPGOZCCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-11(2)14-6-4-5-12(3)18(14)22-17(23)10-25-19(24)15-9-13(20)7-8-16(15)21/h4-9,11H,10,21H2,1-3H3,(H,22,23).
What are the key properties of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-amino-5-chlorobenzoate?
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-amino-5-chlorobenzoate has a molecular weight of 360.84 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-amino-5-chlorobenzoate is sourced from PubChem (CID 7472486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).