3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide

C20H23N3O3 — CID 27647096

IUPAC3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide
SMILESO=C(NCCCc1ccccc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O3/c24-20(21-12-6-9-16-7-2-1-3-8-16)17-10-11-18(19(15-17)23(25)26)22-13-4-5-14-22/h1-3,7-8,10-11,15H,4-6,9,12-14H2,(H,21,24)
InChIKeyAWUVBQAYJMAWIX-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.56
Rot. Bonds7

About 3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide

3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide (PubChem CID 27647096) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide
PubChem CID27647096
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide
SMILESO=C(NCCCc1ccccc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O3/c24-20(21-12-6-9-16-7-2-1-3-8-16)17-10-11-18(19(15-17)23(25)26)22-13-4-5-14-22/h1-3,7-8,10-11,15H,4-6,9,12-14H2,(H,21,24)
InChIKeyAWUVBQAYJMAWIX-UHFFFAOYSA-N
XLogP3.56
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide
CID 8893935
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 46410589
4-chloro-3-nitro-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzamide
CID 16889953
3-nitro-N-(3-piperazin-1-ylpropyl)-4-pyrrolidin-1-ylbenzamide;hydrochloride
CID 119391857
N-[2-(cycloheptylamino)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119619877
3-nitro-4-pyrrolidin-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 27161868
N-(3-phenylpropyl)-4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzamide
CID 46349231
2-[benzyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]acetic acid
CID 119196821
4-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-3-nitrobenzamide
CID 46371247
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55615924
N-(2-amino-2-methylpropyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119627218

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of 3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide (CID 27647096) is 3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide is O=C(NCCCc1ccccc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide?
The InChIKey is AWUVBQAYJMAWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c24-20(21-12-6-9-16-7-2-1-3-8-16)17-10-11-18(19(15-17)23(25)26)22-13-4-5-14-22/h1-3,7-8,10-11,15H,4-6,9,12-14H2,(H,21,24).
What are the key properties of 3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide?
3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide has a molecular weight of 353.42 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 27647096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).