[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate

C19H21N3O6 — CID 7603297

IUPAC[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccccc2NCCO)c([N+](=O)[O-])cc1C
InChIInChI=1S/C19H21N3O6/c1-12-9-16(17(22(26)27)10-13(12)2)21-18(24)11-28-19(25)14-5-3-4-6-15(14)20-7-8-23/h3-6,9-10,20,23H,7-8,11H2,1-2H3,(H,21,24)
InChIKeySQBLGXQYHQWHSH-UHFFFAOYSA-N
MW387.39 g/mol
LogP2.41
Rot. Bonds8

About [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate

[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate (PubChem CID 7603297) has the molecular formula C19H21N3O6 and a molecular weight of 387.39 g/mol. Its IUPAC name is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate.

Molecular Properties

Compound Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
PubChem CID7603297
Molecular FormulaC19H21N3O6
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccccc2NCCO)c([N+](=O)[O-])cc1C
InChIInChI=1S/C19H21N3O6/c1-12-9-16(17(22(26)27)10-13(12)2)21-18(24)11-28-19(25)14-5-3-4-6-15(14)20-7-8-23/h3-6,9-10,20,23H,7-8,11H2,1-2H3,(H,21,24)
InChIKeySQBLGXQYHQWHSH-UHFFFAOYSA-N
XLogP2.41
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7505840
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916269
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 16796855
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 8647917
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 4005338
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 4856935
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 41432212
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 7864340
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2619519
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 7842607
[2-(3-ethylanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 7602317
[2-(4-acetylanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 7603228

Frequently Asked Questions

What is the IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate?
The IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate (CID 7603297) is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate.
What is the SMILES notation for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate?
The canonical SMILES for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate is Cc1cc(NC(=O)COC(=O)c2ccccc2NCCO)c([N+](=O)[O-])cc1C.
What is the InChIKey of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate?
The InChIKey is SQBLGXQYHQWHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6/c1-12-9-16(17(22(26)27)10-13(12)2)21-18(24)11-28-19(25)14-5-3-4-6-15(14)20-7-8-23/h3-6,9-10,20,23H,7-8,11H2,1-2H3,(H,21,24).
What are the key properties of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate?
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate has a molecular weight of 387.39 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate is sourced from PubChem (CID 7603297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).