4-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide

C19H21N3O3 — CID 9142408

IUPAC4-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccccc1CN1CCCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21N3O3/c23-19(15-7-9-18(10-8-15)22(24)25)20-13-16-5-1-2-6-17(16)14-21-11-3-4-12-21/h1-2,5-10H,3-4,11-14H2,(H,20,23)
InChIKeyWMZAZTRGPJQING-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.12
Rot. Bonds6

About 4-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide

4-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide (PubChem CID 9142408) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
PubChem CID9142408
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name4-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccccc1CN1CCCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21N3O3/c23-19(15-7-9-18(10-8-15)22(24)25)20-13-16-5-1-2-6-17(16)14-21-11-3-4-12-21/h1-2,5-10H,3-4,11-14H2,(H,20,23)
InChIKeyWMZAZTRGPJQING-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'}

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Related Compounds

2-(4-nitrophenyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 8969055
4-cyano-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 8968920
2-(4-nitrophenoxy)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 41437994
4-propan-2-yl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 9142470
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 9398987
4-(methylsulfonylmethyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 8969533
4-(ethylsulfanylmethyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 55873848
4-(methanesulfonamido)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 42121264
3-methyl-2-nitro-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 17499796
4-amino-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-nitrobenzamide
CID 78810384
4-(2-oxopiperidin-1-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 24516619
N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-4-pyrazol-1-ylbenzamide
CID 9069207

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide (CID 9142408) is 4-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide is O=C(NCc1ccccc1CN1CCCC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide?
The InChIKey is WMZAZTRGPJQING-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c23-19(15-7-9-18(10-8-15)22(24)25)20-13-16-5-1-2-6-17(16)14-21-11-3-4-12-21/h1-2,5-10H,3-4,11-14H2,(H,20,23).
What are the key properties of 4-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide?
4-nitro-N-[[2-(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 4-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 9142408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).