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

C17H18N2O4 — CID 53269959

IUPAC[2-(3-methylanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2cccc(C)c2)cc1N
InChIInChI=1S/C17H18N2O4/c1-11-4-3-5-13(8-11)19-16(20)10-23-17(21)12-6-7-15(22-2)14(18)9-12/h3-9H,10,18H2,1-2H3,(H,19,20)
InChIKeyLSCQQJCIXJHXTR-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.38
Rot. Bonds5

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

[2-(3-methylanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate (PubChem CID 53269959) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
PubChem CID53269959
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2cccc(C)c2)cc1N
InChIInChI=1S/C17H18N2O4/c1-11-4-3-5-13(8-11)19-16(20)10-23-17(21)12-6-7-15(22-2)14(18)9-12/h3-9H,10,18H2,1-2H3,(H,19,20)
InChIKeyLSCQQJCIXJHXTR-UHFFFAOYSA-N
XLogP2.38
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.38
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-(4-ethoxycarbonylanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 53269984
[2-(4-methoxyanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 53270028
[2-(3-methylanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973554
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 53269931
[2-(3-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628228
5-[[2-(3-amino-4-methoxybenzoyl)oxyacetyl]amino]-2-hydroxybenzoic acid
CID 53269993
[2-(3-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7588243
[2-(3-methylanilino)-2-oxoethyl] 3-iodobenzoate
CID 2555783
[2-(3-bromoanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991384
[2-(3-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753162
[2-(3-acetamidoanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7416051
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 7647849

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate (CID 53269959) is [2-(3-methylanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2cccc(C)c2)cc1N.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate?
The InChIKey is LSCQQJCIXJHXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-11-4-3-5-13(8-11)19-16(20)10-23-17(21)12-6-7-15(22-2)14(18)9-12/h3-9H,10,18H2,1-2H3,(H,19,20).
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate?
[2-(3-methylanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate has a molecular weight of 314.34 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate is sourced from PubChem (CID 53269959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).