[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-aminobenzoate

C17H18N2O5 — CID 23859785

IUPAC[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-aminobenzoate
SMILESCOc1cc(NC(=O)COC(=O)c2ccc(N)cc2)cc(OC)c1
InChIInChI=1S/C17H18N2O5/c1-22-14-7-13(8-15(9-14)23-2)19-16(20)10-24-17(21)11-3-5-12(18)6-4-11/h3-9H,10,18H2,1-2H3,(H,19,20)
InChIKeyLBGKXVVLVQEQGP-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.08
Rot. Bonds6

About [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-aminobenzoate

[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-aminobenzoate (PubChem CID 23859785) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-aminobenzoate.

Molecular Properties

Compound Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-aminobenzoate
PubChem CID23859785
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-aminobenzoate
SMILESCOc1cc(NC(=O)COC(=O)c2ccc(N)cc2)cc(OC)c1
InChIInChI=1S/C17H18N2O5/c1-22-14-7-13(8-15(9-14)23-2)19-16(20)10-24-17(21)11-3-5-12(18)6-4-11/h3-9H,10,18H2,1-2H3,(H,19,20)
InChIKeyLBGKXVVLVQEQGP-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-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(diethylamino)benzoate
CID 2515065
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2613656
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628902
4-O-[2-(3-methoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296644
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-iodobenzoate
CID 2555986
4-[[2-(4-aminobenzoyl)oxyacetyl]amino]benzoic acid
CID 23971573
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622345
[2-(4-tert-butylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8528824
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 4-aminobenzoate
CID 7781322
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 55310705
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylpropanoate
CID 23996290
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555202

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-aminobenzoate?
The IUPAC name of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-aminobenzoate (CID 23859785) is [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-aminobenzoate.
What is the SMILES notation for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-aminobenzoate?
The canonical SMILES for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-aminobenzoate is COc1cc(NC(=O)COC(=O)c2ccc(N)cc2)cc(OC)c1.
What is the InChIKey of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-aminobenzoate?
The InChIKey is LBGKXVVLVQEQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-22-14-7-13(8-15(9-14)23-2)19-16(20)10-24-17(21)11-3-5-12(18)6-4-11/h3-9H,10,18H2,1-2H3,(H,19,20).
What are the key properties of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-aminobenzoate?
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-aminobenzoate 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-(3,5-dimethoxyanilino)-2-oxoethyl] 4-aminobenzoate is sourced from PubChem (CID 23859785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).