5-nitro-N-(2-phenylpropyl)-2-pyrrolidin-1-ylbenzamide

C20H23N3O3 — CID 55337765

IUPAC5-nitro-N-(2-phenylpropyl)-2-pyrrolidin-1-ylbenzamide
SMILESCC(CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1)c1ccccc1
InChIInChI=1S/C20H23N3O3/c1-15(16-7-3-2-4-8-16)14-21-20(24)18-13-17(23(25)26)9-10-19(18)22-11-5-6-12-22/h2-4,7-10,13,15H,5-6,11-12,14H2,1H3,(H,21,24)
InChIKeyYFTXYVRWTLYMKV-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.73
Rot. Bonds6

About 5-nitro-N-(2-phenylpropyl)-2-pyrrolidin-1-ylbenzamide

5-nitro-N-(2-phenylpropyl)-2-pyrrolidin-1-ylbenzamide (PubChem CID 55337765) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 5-nitro-N-(2-phenylpropyl)-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name5-nitro-N-(2-phenylpropyl)-2-pyrrolidin-1-ylbenzamide
PubChem CID55337765
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name5-nitro-N-(2-phenylpropyl)-2-pyrrolidin-1-ylbenzamide
SMILESCC(CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1)c1ccccc1
InChIInChI=1S/C20H23N3O3/c1-15(16-7-3-2-4-8-16)14-21-20(24)18-13-17(23(25)26)9-10-19(18)22-11-5-6-12-22/h2-4,7-10,13,15H,5-6,11-12,14H2,1H3,(H,21,24)
InChIKeyYFTXYVRWTLYMKV-UHFFFAOYSA-N
XLogP3.73
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxypropyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 78800109
N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 97020028
N-(2-morpholin-4-yl-2-phenylethyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 55574744
5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-piperidin-1-ylbenzamide
CID 26378988
2-(methylamino)-5-nitro-N-[(2S)-2-phenylpropyl]benzamide
CID 27017917
2-(dimethylamino)-5-nitro-N-(2-phenylpropyl)benzamide
CID 42997705
N'-benzoyl-5-nitro-2-pyrrolidin-1-ylbenzohydrazide
CID 9279009
N'-methyl-5-nitro-N'-phenyl-2-pyrrolidin-1-ylbenzohydrazide
CID 9303539
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405666
N-[3-(butan-2-ylamino)-3-oxopropyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 55948412
5-nitro-N-[[3-(phenylmethoxymethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide
CID 60556393
5-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide
CID 55466291

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-(2-phenylpropyl)-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 5-nitro-N-(2-phenylpropyl)-2-pyrrolidin-1-ylbenzamide (CID 55337765) is 5-nitro-N-(2-phenylpropyl)-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 5-nitro-N-(2-phenylpropyl)-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 5-nitro-N-(2-phenylpropyl)-2-pyrrolidin-1-ylbenzamide is CC(CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1)c1ccccc1.
What is the InChIKey of 5-nitro-N-(2-phenylpropyl)-2-pyrrolidin-1-ylbenzamide?
The InChIKey is YFTXYVRWTLYMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-15(16-7-3-2-4-8-16)14-21-20(24)18-13-17(23(25)26)9-10-19(18)22-11-5-6-12-22/h2-4,7-10,13,15H,5-6,11-12,14H2,1H3,(H,21,24).
What are the key properties of 5-nitro-N-(2-phenylpropyl)-2-pyrrolidin-1-ylbenzamide?
5-nitro-N-(2-phenylpropyl)-2-pyrrolidin-1-ylbenzamide has a molecular weight of 353.42 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(2-phenylpropyl)-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 55337765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).