N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide

C24H30N4O6 — CID 24978698

IUPACN-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1OCC
InChIInChI=1S/C24H30N4O6/c1-4-33-21-11-9-18(15-22(21)34-5-2)25-23(29)16-26(3)24(30)17-8-10-19(20(14-17)28(31)32)27-12-6-7-13-27/h8-11,14-15H,4-7,12-13,16H2,1-3H3,(H,25,29)
InChIKeyRGVKISQZAXLQHQ-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.70
Rot. Bonds10

About N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 24978698) has the molecular formula C24H30N4O6 and a molecular weight of 470.53 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID24978698
Molecular FormulaC24H30N4O6
Molecular Weight470.53 g/mol
Exact Mass470.22
IUPAC NameN-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1OCC
InChIInChI=1S/C24H30N4O6/c1-4-33-21-11-9-18(15-22(21)34-5-2)25-23(29)16-26(3)24(30)17-8-10-19(20(14-17)28(31)32)27-12-6-7-13-27/h8-11,14-15H,4-7,12-13,16H2,1-3H3,(H,25,29)
InChIKeyRGVKISQZAXLQHQ-UHFFFAOYSA-N
XLogP3.70
TPSA114.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.70
H-Bond Donors ≤ 51
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

N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 9409837
N-[(2-ethoxyphenyl)methyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55861020
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 9160779
4-ethoxy-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
CID 9392082
3,5-dichloro-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbenzamide
CID 31186118
3,4-diethoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide
CID 55835265
3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide
CID 3307696
4-cyano-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylbenzamide
CID 8501398
N-(2-anilino-2-oxoethyl)-3-ethoxy-N-methyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzamide
CID 46425050
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 111543108
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide
CID 46628154
methyl 4-[methyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]butanoate
CID 134033381

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 24978698) is N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide is CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is RGVKISQZAXLQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O6/c1-4-33-21-11-9-18(15-22(21)34-5-2)25-23(29)16-26(3)24(30)17-8-10-19(20(14-17)28(31)32)27-12-6-7-13-27/h8-11,14-15H,4-7,12-13,16H2,1-3H3,(H,25,29).
What are the key properties of N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 470.53 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 24978698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).