N-(2-amino-2-oxoethyl)-3-nitro-N-propan-2-yl-4-pyrrolidin-1-ylbenzamide

C16H22N4O4 — CID 112794177

IUPACN-(2-amino-2-oxoethyl)-3-nitro-N-propan-2-yl-4-pyrrolidin-1-ylbenzamide
SMILESCC(C)N(CC(N)=O)C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H22N4O4/c1-11(2)19(10-15(17)21)16(22)12-5-6-13(14(9-12)20(23)24)18-7-3-4-8-18/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H2,17,21)
InChIKeyQAQYRGDQGLUVCL-UHFFFAOYSA-N
MW334.38 g/mol
LogP1.53
Rot. Bonds6

About N-(2-amino-2-oxoethyl)-3-nitro-N-propan-2-yl-4-pyrrolidin-1-ylbenzamide

N-(2-amino-2-oxoethyl)-3-nitro-N-propan-2-yl-4-pyrrolidin-1-ylbenzamide (PubChem CID 112794177) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-3-nitro-N-propan-2-yl-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-3-nitro-N-propan-2-yl-4-pyrrolidin-1-ylbenzamide
PubChem CID112794177
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC NameN-(2-amino-2-oxoethyl)-3-nitro-N-propan-2-yl-4-pyrrolidin-1-ylbenzamide
SMILESCC(C)N(CC(N)=O)C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H22N4O4/c1-11(2)19(10-15(17)21)16(22)12-5-6-13(14(9-12)20(23)24)18-7-3-4-8-18/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H2,17,21)
InChIKeyQAQYRGDQGLUVCL-UHFFFAOYSA-N
XLogP1.53
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.53
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

2-methyl-3-[methyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]propanoic acid
CID 119228109
3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-yl-4-pyrrolidin-1-ylbenzamide
CID 135962139
(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858037
2-[cyclopropyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]propanoic acid
CID 119202612
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 111543108
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
N-(2-amino-2-methylpropyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119627218
N-[(2R,4S)-4-hydroxy-2-methylpentyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 95775169
N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55561209
N-cyclopropyl-N-(4-methylcyclohexyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55594956
2-[benzyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]acetic acid
CID 119196821
N-[(3-fluorophenyl)methyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 27827297

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-3-nitro-N-propan-2-yl-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-3-nitro-N-propan-2-yl-4-pyrrolidin-1-ylbenzamide (CID 112794177) is N-(2-amino-2-oxoethyl)-3-nitro-N-propan-2-yl-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-3-nitro-N-propan-2-yl-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-3-nitro-N-propan-2-yl-4-pyrrolidin-1-ylbenzamide is CC(C)N(CC(N)=O)C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-3-nitro-N-propan-2-yl-4-pyrrolidin-1-ylbenzamide?
The InChIKey is QAQYRGDQGLUVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-11(2)19(10-15(17)21)16(22)12-5-6-13(14(9-12)20(23)24)18-7-3-4-8-18/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H2,17,21).
What are the key properties of N-(2-amino-2-oxoethyl)-3-nitro-N-propan-2-yl-4-pyrrolidin-1-ylbenzamide?
N-(2-amino-2-oxoethyl)-3-nitro-N-propan-2-yl-4-pyrrolidin-1-ylbenzamide has a molecular weight of 334.38 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-3-nitro-N-propan-2-yl-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 112794177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).