3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide

C19H21N3O3 — CID 8893935

IUPAC3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide
SMILESO=C(NCCc1ccccc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O3/c23-19(20-11-10-15-6-2-1-3-7-15)16-8-9-17(18(14-16)22(24)25)21-12-4-5-13-21/h1-3,6-9,14H,4-5,10-13H2,(H,20,23)
InChIKeyWSYBRQUDIHFUJJ-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.17
Rot. Bonds6

About 3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide

3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide (PubChem CID 8893935) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide
PubChem CID8893935
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide
SMILESO=C(NCCc1ccccc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O3/c23-19(20-11-10-15-6-2-1-3-7-15)16-8-9-17(18(14-16)22(24)25)21-12-4-5-13-21/h1-3,6-9,14H,4-5,10-13H2,(H,20,23)
InChIKeyWSYBRQUDIHFUJJ-UHFFFAOYSA-N
XLogP3.17
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide
CID 27647096
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 46410589
3-nitro-4-pyrrolidin-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 27161868
N-[2-(cycloheptylamino)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119619877
2-[benzyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]acetic acid
CID 119196821
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
N-(2-amino-2-methylpropyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119627218
N-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 46401358
N-[2-(2-fluorophenyl)ethyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 39709211
N-[2-(2,6-dimethylphenoxy)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 60516214
4-(azepan-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 15994983
3-nitro-N-[4-(phenylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 55527532

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of 3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide (CID 8893935) is 3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide is O=C(NCCc1ccccc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide?
The InChIKey is WSYBRQUDIHFUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c23-19(20-11-10-15-6-2-1-3-7-15)16-8-9-17(18(14-16)22(24)25)21-12-4-5-13-21/h1-3,6-9,14H,4-5,10-13H2,(H,20,23).
What are the key properties of 3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide?
3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide has a molecular weight of 339.40 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 8893935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).