[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate

C17H17N3O7 — CID 7149110

IUPAC[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2N)cc1OC
InChIInChI=1S/C17H17N3O7/c1-25-14-6-3-10(7-15(14)26-2)19-16(21)9-27-17(22)12-5-4-11(20(23)24)8-13(12)18/h3-8H,9,18H2,1-2H3,(H,19,21)
InChIKeyDQRQISLCFJDVLD-UHFFFAOYSA-N
MW375.34 g/mol
LogP1.99
Rot. Bonds7

About [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate (PubChem CID 7149110) has the molecular formula C17H17N3O7 and a molecular weight of 375.34 g/mol. Its IUPAC name is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
PubChem CID7149110
Molecular FormulaC17H17N3O7
Molecular Weight375.34 g/mol
Exact Mass375.11
IUPAC Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2N)cc1OC
InChIInChI=1S/C17H17N3O7/c1-25-14-6-3-10(7-15(14)26-2)19-16(21)9-27-17(22)12-5-4-11(20(23)24)8-13(12)18/h3-8H,9,18H2,1-2H3,(H,19,21)
InChIKeyDQRQISLCFJDVLD-UHFFFAOYSA-N
XLogP1.99
TPSA143.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149076
(2-anilino-2-oxoethyl) 2-amino-4-nitrobenzoate
CID 7149074
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149020
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-amino-4-nitrobenzoate
CID 7149101
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 40631105
[2-(4-butylanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149114
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 35484004
[2-(4-nitroanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014654
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2715200
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2544243
[2-(4-nitroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903841
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7587008

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate?
The IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate (CID 7149110) is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate.
What is the SMILES notation for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate?
The canonical SMILES for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate is COc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2N)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate?
The InChIKey is DQRQISLCFJDVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O7/c1-25-14-6-3-10(7-15(14)26-2)19-16(21)9-27-17(22)12-5-4-11(20(23)24)8-13(12)18/h3-8H,9,18H2,1-2H3,(H,19,21).
What are the key properties of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate?
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate has a molecular weight of 375.34 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate is sourced from PubChem (CID 7149110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).