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

C17H18N2O5 — CID 53270028

IUPAC[2-(4-methoxyanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc(OC)c(N)c2)cc1
InChIInChI=1S/C17H18N2O5/c1-22-13-6-4-12(5-7-13)19-16(20)10-24-17(21)11-3-8-15(23-2)14(18)9-11/h3-9H,10,18H2,1-2H3,(H,19,20)
InChIKeyDFEIHYLJQBRKPM-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.08
Rot. Bonds6

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

[2-(4-methoxyanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate (PubChem CID 53270028) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
PubChem CID53270028
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name[2-(4-methoxyanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc(OC)c(N)c2)cc1
InChIInChI=1S/C17H18N2O5/c1-22-13-6-4-12(5-7-13)19-16(20)10-24-17(21)11-3-8-15(23-2)14(18)9-11/h3-9H,10,18H2,1-2H3,(H,19,20)
InChIKeyDFEIHYLJQBRKPM-UHFFFAOYSA-N
XLogP2.08
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3,4-dichloroanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 53269931
[2-(3-methylanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 53269959
5-[[2-(3-amino-4-methoxybenzoyl)oxyacetyl]amino]-2-hydroxybenzoic acid
CID 53269993
[2-(4-ethoxyanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558714
[2-(4-methoxyanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010530
[2-(4-methoxyanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
CID 27110421
[2-(4-methoxyanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582238
[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681395
[2-(4-methoxyanilino)-2-oxoethyl] 4-formylbenzoate
CID 2417688
4-[4-[2-(4-methoxyanilino)-2-oxoethoxy]carbonylanilino]-4-oxobutanoic acid
CID 19059206
[2-oxo-2-(2-phenoxyanilino)ethyl] 3-amino-4-methoxybenzoate
CID 71863645

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate?
The IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate (CID 53270028) is [2-(4-methoxyanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate.
What is the SMILES notation for [2-(4-methoxyanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate?
The canonical SMILES for [2-(4-methoxyanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate is COc1ccc(NC(=O)COC(=O)c2ccc(OC)c(N)c2)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate?
The InChIKey is DFEIHYLJQBRKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-22-13-6-4-12(5-7-13)19-16(20)10-24-17(21)11-3-8-15(23-2)14(18)9-11/h3-9H,10,18H2,1-2H3,(H,19,20).
What are the key properties of [2-(4-methoxyanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate?
[2-(4-methoxyanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate has a molecular weight of 330.34 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate is sourced from PubChem (CID 53270028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).