N-(4-methyl-3-nitrophenyl)-3-(pyrrolidin-1-ylmethyl)benzamide

C19H21N3O3 — CID 60560572

IUPACN-(4-methyl-3-nitrophenyl)-3-(pyrrolidin-1-ylmethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(CN3CCCC3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O3/c1-14-7-8-17(12-18(14)22(24)25)20-19(23)16-6-4-5-15(11-16)13-21-9-2-3-10-21/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,20,23)
InChIKeyQIWQXZUXYLBEFE-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.75
Rot. Bonds5

About N-(4-methyl-3-nitrophenyl)-3-(pyrrolidin-1-ylmethyl)benzamide

N-(4-methyl-3-nitrophenyl)-3-(pyrrolidin-1-ylmethyl)benzamide (PubChem CID 60560572) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is N-(4-methyl-3-nitrophenyl)-3-(pyrrolidin-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(4-methyl-3-nitrophenyl)-3-(pyrrolidin-1-ylmethyl)benzamide
PubChem CID60560572
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC NameN-(4-methyl-3-nitrophenyl)-3-(pyrrolidin-1-ylmethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(CN3CCCC3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O3/c1-14-7-8-17(12-18(14)22(24)25)20-19(23)16-6-4-5-15(11-16)13-21-9-2-3-10-21/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,20,23)
InChIKeyQIWQXZUXYLBEFE-UHFFFAOYSA-N
XLogP3.75
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.75
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

N-[3-(methylcarbamoyl)phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide
CID 146121744
3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid
CID 146134371
3-[3-(aminomethyl)phenyl]-N-(4-methyl-3-nitrophenyl)benzamide
CID 166392213
N-(4-methyl-3-nitrophenyl)-3-sulfanylbenzamide
CID 107021737
N-(3,4-dimethylphenyl)-3-(morpholin-4-ylmethyl)benzamide
CID 46769268
N-(4-chloro-3-nitrophenyl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 55414254
3-(methanesulfonamido)-N-(4-methyl-3-nitrophenyl)benzamide
CID 39265881
N-[3-(hydroxymethyl)phenyl]-4-methyl-3-nitrobenzamide
CID 60629918
N-(3-ethylphenyl)-4-methyl-3-nitrobenzamide
CID 844839
3-(dimethylamino)-N-(4-methyl-3-nitrophenyl)benzamide
CID 22057965
N-[3-(ethylaminomethyl)phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide;dihydrochloride
CID 119438516
3-benzamido-4-methyl-N-(4-methyl-3-nitrophenyl)benzamide
CID 55633368

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-nitrophenyl)-3-(pyrrolidin-1-ylmethyl)benzamide?
The IUPAC name of N-(4-methyl-3-nitrophenyl)-3-(pyrrolidin-1-ylmethyl)benzamide (CID 60560572) is N-(4-methyl-3-nitrophenyl)-3-(pyrrolidin-1-ylmethyl)benzamide.
What is the SMILES notation for N-(4-methyl-3-nitrophenyl)-3-(pyrrolidin-1-ylmethyl)benzamide?
The canonical SMILES for N-(4-methyl-3-nitrophenyl)-3-(pyrrolidin-1-ylmethyl)benzamide is Cc1ccc(NC(=O)c2cccc(CN3CCCC3)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-methyl-3-nitrophenyl)-3-(pyrrolidin-1-ylmethyl)benzamide?
The InChIKey is QIWQXZUXYLBEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-14-7-8-17(12-18(14)22(24)25)20-19(23)16-6-4-5-15(11-16)13-21-9-2-3-10-21/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,20,23).
What are the key properties of N-(4-methyl-3-nitrophenyl)-3-(pyrrolidin-1-ylmethyl)benzamide?
N-(4-methyl-3-nitrophenyl)-3-(pyrrolidin-1-ylmethyl)benzamide has a molecular weight of 339.40 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-nitrophenyl)-3-(pyrrolidin-1-ylmethyl)benzamide is sourced from PubChem (CID 60560572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).