3-nitro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide

C19H21N3O3 — CID 94099347

IUPAC3-nitro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1cccc(CN2CCCC2)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O3/c23-19(17-7-4-8-18(12-17)22(24)25)20-13-15-5-3-6-16(11-15)14-21-9-1-2-10-21/h3-8,11-12H,1-2,9-10,13-14H2,(H,20,23)
InChIKeyOMPYAXOPHKFENG-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.12
Rot. Bonds6

About 3-nitro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide

3-nitro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide (PubChem CID 94099347) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 3-nitro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
PubChem CID94099347
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name3-nitro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1cccc(CN2CCCC2)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O3/c23-19(17-7-4-8-18(12-17)22(24)25)20-13-15-5-3-6-16(11-15)14-21-9-1-2-10-21/h3-8,11-12H,1-2,9-10,13-14H2,(H,20,23)
InChIKeyOMPYAXOPHKFENG-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
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'}

Analyze 3-nitro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-4-nitrobenzamide
CID 60616143
N-benzyl-3-nitro(11C)benzamide
CID 71606846
3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 9049717
N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 737682
N-[[4-(methylsulfamoyl)phenyl]methyl]-3-(pyrrolidin-1-ylmethyl)benzamide
CID 47517219
1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone
CID 43219354
3-nitro-N-[2-oxo-2-(piperidin-1-ylamino)ethyl]benzamide
CID 9271319
N-[[2-(hydroxymethyl)phenyl]methyl]-3-nitrobenzamide
CID 110902363
4-nitro-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide
CID 12952085
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-nitrobenzamide
CID 21361665
2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 94099357
4-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 9142408

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide?
The IUPAC name of 3-nitro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide (CID 94099347) is 3-nitro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 3-nitro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide?
The canonical SMILES for 3-nitro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide is O=C(NCc1cccc(CN2CCCC2)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide?
The InChIKey is OMPYAXOPHKFENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c23-19(17-7-4-8-18(12-17)22(24)25)20-13-15-5-3-6-16(11-15)14-21-9-1-2-10-21/h3-8,11-12H,1-2,9-10,13-14H2,(H,20,23).
What are the key properties of 3-nitro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide?
3-nitro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide has a molecular weight of 339.40 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 94099347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).