N-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide

C14H20N4O3 — CID 82993268

IUPACN-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
SMILESCNCC1CCN(c2cc(C(=O)NC)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H20N4O3/c1-15-8-10-5-6-17(9-10)13-7-11(14(19)16-2)3-4-12(13)18(20)21/h3-4,7,10,15H,5-6,8-9H2,1-2H3,(H,16,19)
InChIKeyKKRUCGFUZMJQEF-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.00
Rot. Bonds5

About N-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide

N-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide (PubChem CID 82993268) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is N-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
PubChem CID82993268
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC NameN-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
SMILESCNCC1CCN(c2cc(C(=O)NC)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H20N4O3/c1-15-8-10-5-6-17(9-10)13-7-11(14(19)16-2)3-4-12(13)18(20)21/h3-4,7,10,15H,5-6,8-9H2,1-2H3,(H,16,19)
InChIKeyKKRUCGFUZMJQEF-UHFFFAOYSA-N
XLogP1.00
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-[3-(methylaminomethyl)piperidin-1-yl]-4-nitrobenzoic acid
CID 82770518
3-(3-aminopiperidin-1-yl)-N-methyl-4-nitrobenzamide
CID 82988740
4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzamide
CID 78998954
3-(3-hydroxyazetidin-1-yl)-N-methyl-4-nitrobenzamide
CID 82988879
N-methyl-3-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 82993291
3-(3-formylpiperidin-1-yl)-N-methyl-4-nitrobenzamide
CID 82989547
3-[3-(aminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 82994983
1-[1-(5-bromo-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 65343117
3-(4-aminopiperidin-1-yl)-N-ethyl-4-nitrobenzamide
CID 82990100
3-(3-hydroxy-3-methylazetidin-1-yl)-N-methyl-4-nitrobenzamide
CID 82988947
4-(4-hydroxypiperidin-1-yl)-N-methyl-3-nitrobenzamide
CID 47370355
3-(3-ethylpiperidin-1-yl)-4-nitrobenzoic acid
CID 82784571

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide?
The IUPAC name of N-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide (CID 82993268) is N-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide.
What is the SMILES notation for N-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide?
The canonical SMILES for N-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide is CNCC1CCN(c2cc(C(=O)NC)ccc2[N+](=O)[O-])C1.
What is the InChIKey of N-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide?
The InChIKey is KKRUCGFUZMJQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-15-8-10-5-6-17(9-10)13-7-11(14(19)16-2)3-4-12(13)18(20)21/h3-4,7,10,15H,5-6,8-9H2,1-2H3,(H,16,19).
What are the key properties of N-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide?
N-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide has a molecular weight of 292.34 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide is sourced from PubChem (CID 82993268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).