N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide

C22H26N4O4 — CID 9160779

IUPACN-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H26N4O4/c1-15-6-7-16(2)18(12-15)23-21(27)14-24(3)22(28)17-8-9-19(20(13-17)26(29)30)25-10-4-5-11-25/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,23,27)
InChIKeyQNIFZQISKGRXDR-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.52
Rot. Bonds6

About N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 9160779) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID9160779
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC NameN-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H26N4O4/c1-15-6-7-16(2)18(12-15)23-21(27)14-24(3)22(28)17-8-9-19(20(13-17)26(29)30)25-10-4-5-11-25/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,23,27)
InChIKeyQNIFZQISKGRXDR-UHFFFAOYSA-N
XLogP3.52
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7857880
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 24978698
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 27788279
4-(4-acetylpiperazin-1-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-nitrobenzamide
CID 55376999
4-(4-acetylpiperazin-1-yl)-N-(2,5-dimethylphenyl)-3-nitrobenzamide
CID 55375511
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 9318892
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 111543108
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylnaphthalene-2-carboxamide
CID 8914643
3,4-dichloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylbenzamide
CID 2672632
2-methyl-3-[methyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]propanoic acid
CID 119228109
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylbenzamide
CID 24687814

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 9160779) is N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide is Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is QNIFZQISKGRXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-15-6-7-16(2)18(12-15)23-21(27)14-24(3)22(28)17-8-9-19(20(13-17)26(29)30)25-10-4-5-11-25/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,23,27).
What are the key properties of N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 410.47 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 9160779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).