3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide

C19H22N3O3+ — CID 9049717

IUPAC3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(C[NH+]2CCCC2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O3/c23-19(17-4-3-5-18(12-17)22(24)25)20-13-15-6-8-16(9-7-15)14-21-10-1-2-11-21/h3-9,12H,1-2,10-11,13-14H2,(H,20,23)/p+1
InChIKeyDCUKZKXUJWOZKL-UHFFFAOYSA-O
MW340.40 g/mol
LogP1.70
Rot. Bonds6

About 3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide

3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide (PubChem CID 9049717) has the molecular formula C19H22N3O3+ and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
PubChem CID9049717
Molecular FormulaC19H22N3O3+
Molecular Weight340.40 g/mol
Exact Mass340.17
IUPAC Name3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(C[NH+]2CCCC2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O3/c23-19(17-4-3-5-18(12-17)22(24)25)20-13-15-6-8-16(9-7-15)14-21-10-1-2-11-21/h3-9,12H,1-2,10-11,13-14H2,(H,20,23)/p+1
InChIKeyDCUKZKXUJWOZKL-UHFFFAOYSA-O
XLogP1.70
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[4-(pyrrolidin-1-ium-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-benzyl-3-nitro(11C)benzamide
CID 71606846
N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 737682
2-chloro-4-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 8532984
2-(dimethylamino)-5-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 9317650
2-methoxy-5-nitro-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 8546210
N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3-nitrobenzamide
CID 18277729
3-nitro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 94099347
3-nitro-N-[(4-propoxyphenyl)methyl]benzamide
CID 71822488
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
N-[[2-(hydroxymethyl)phenyl]methyl]-3-nitrobenzamide
CID 110902363
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-nitrobenzamide
CID 21361665
3-nitro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]benzamide
CID 54774047

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide?
The IUPAC name of 3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide (CID 9049717) is 3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide?
The canonical SMILES for 3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide is O=C(NCc1ccc(C[NH+]2CCCC2)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide?
The InChIKey is DCUKZKXUJWOZKL-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21N3O3/c23-19(17-4-3-5-18(12-17)22(24)25)20-13-15-6-8-16(9-7-15)14-21-10-1-2-11-21/h3-9,12H,1-2,10-11,13-14H2,(H,20,23)/p+1.
What are the key properties of 3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide?
3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide has a molecular weight of 340.40 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 9049717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).