[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate

C17H16Cl2N2O4 — CID 2570624

IUPAC[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C17H16Cl2N2O4/c1-9-11(18)4-3-5-14(9)21-16(22)8-25-17(23)10-6-12(19)13(20)7-15(10)24-2/h3-7H,8,20H2,1-2H3,(H,21,22)
InChIKeyPXGDDIIZLRWWFT-UHFFFAOYSA-N
MW383.23 g/mol
LogP3.69
Rot. Bonds5

About [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 2570624) has the molecular formula C17H16Cl2N2O4 and a molecular weight of 383.23 g/mol. Its IUPAC name is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
PubChem CID2570624
Molecular FormulaC17H16Cl2N2O4
Molecular Weight383.23 g/mol
Exact Mass382.05
IUPAC Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C17H16Cl2N2O4/c1-9-11(18)4-3-5-14(9)21-16(22)8-25-17(23)10-6-12(19)13(20)7-15(10)24-2/h3-7H,8,20H2,1-2H3,(H,21,22)
InChIKeyPXGDDIIZLRWWFT-UHFFFAOYSA-N
XLogP3.69
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.23
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,3-dimethylanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2570627
[2-(2-fluoroanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2570793
[2-(2-bromoanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2385710
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681361
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7485087
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2570723
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2367730
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 7826073
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2536642
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 9343351
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781202
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7812297

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate (CID 2570624) is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate is COc1cc(N)c(Cl)cc1C(=O)OCC(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is PXGDDIIZLRWWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O4/c1-9-11(18)4-3-5-14(9)21-16(22)8-25-17(23)10-6-12(19)13(20)7-15(10)24-2/h3-7H,8,20H2,1-2H3,(H,21,22).
What are the key properties of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 383.23 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 2570624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).