[2-(2-methoxycarbonylanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate

C19H19N3O7 — CID 7650552

IUPAC[2-(2-methoxycarbonylanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
SMILESCOC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O7/c1-21(2)15-9-8-12(10-16(15)22(26)27)18(24)29-11-17(23)20-14-7-5-4-6-13(14)19(25)28-3/h4-10H,11H2,1-3H3,(H,20,23)
InChIKeyCORFBEUIVLHMME-UHFFFAOYSA-N
MW401.38 g/mol
LogP2.24
Rot. Bonds7

About [2-(2-methoxycarbonylanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate

[2-(2-methoxycarbonylanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate (PubChem CID 7650552) has the molecular formula C19H19N3O7 and a molecular weight of 401.38 g/mol. Its IUPAC name is [2-(2-methoxycarbonylanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(2-methoxycarbonylanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
PubChem CID7650552
Molecular FormulaC19H19N3O7
Molecular Weight401.38 g/mol
Exact Mass401.12
IUPAC Name[2-(2-methoxycarbonylanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
SMILESCOC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O7/c1-21(2)15-9-8-12(10-16(15)22(26)27)18(24)29-11-17(23)20-14-7-5-4-6-13(14)19(25)28-3/h4-10H,11H2,1-3H3,(H,20,23)
InChIKeyCORFBEUIVLHMME-UHFFFAOYSA-N
XLogP2.24
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-(2-methoxycarbonylanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262008
[2-oxo-2-(2-phenylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7650375
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262000
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262057
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7261686
benzyl 4-(dimethylamino)-3-nitrobenzoate
CID 7257310
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563639
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684908
methyl 2-[[2-(4-chlorobenzoyl)oxyacetyl]amino]benzoate
CID 2629462
(3,3-dimethyl-2-oxobutyl) 4-(dimethylamino)-3-nitrobenzoate
CID 7261937
methyl 2-[[2-(3-hydroxybenzoyl)oxyacetyl]amino]benzoate
CID 2431988
methyl 2-[[2-[4-(dimethylsulfamoyl)benzoyl]oxyacetyl]amino]benzoate
CID 2603679

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxycarbonylanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
The IUPAC name of [2-(2-methoxycarbonylanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate (CID 7650552) is [2-(2-methoxycarbonylanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-(2-methoxycarbonylanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
The canonical SMILES for [2-(2-methoxycarbonylanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate is COC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(2-methoxycarbonylanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
The InChIKey is CORFBEUIVLHMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O7/c1-21(2)15-9-8-12(10-16(15)22(26)27)18(24)29-11-17(23)20-14-7-5-4-6-13(14)19(25)28-3/h4-10H,11H2,1-3H3,(H,20,23).
What are the key properties of [2-(2-methoxycarbonylanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate has a molecular weight of 401.38 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxycarbonylanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate is sourced from PubChem (CID 7650552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).