N-methyl-3-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide

C14H20N4O3 — CID 82993291

IUPACN-methyl-3-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
SMILESCNCC1CCCN1c1cc(C(=O)NC)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O3/c1-15-9-11-4-3-7-17(11)13-8-10(14(19)16-2)5-6-12(13)18(20)21/h5-6,8,11,15H,3-4,7,9H2,1-2H3,(H,16,19)
InChIKeyGRFDFRFIOUBPBD-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.14
Rot. Bonds5

About N-methyl-3-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide

N-methyl-3-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide (PubChem CID 82993291) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is N-methyl-3-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-methyl-3-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
PubChem CID82993291
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC NameN-methyl-3-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
SMILESCNCC1CCCN1c1cc(C(=O)NC)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O3/c1-15-9-11-4-3-7-17(11)13-8-10(14(19)16-2)5-6-12(13)18(20)21/h5-6,8,11,15H,3-4,7,9H2,1-2H3,(H,16,19)
InChIKeyGRFDFRFIOUBPBD-UHFFFAOYSA-N
XLogP1.14
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 ≤ 51.14
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

1-[1-(5-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 113285361
N-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 82993268
3-(3-aminopiperidin-1-yl)-N-methyl-4-nitrobenzamide
CID 82988740
3-(3-formylpiperidin-1-yl)-N-methyl-4-nitrobenzamide
CID 82989547
3-(2-ethylpiperidin-1-yl)-4-nitrobenzoic acid
CID 82784363
N-methyl-1-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine
CID 115316991
1-[1-(2,4-dinitrophenyl)piperidin-2-yl]-N-methylmethanamine
CID 63253560
3-[3-(methylaminomethyl)piperidin-1-yl]-4-nitrobenzoic acid
CID 82770518
1-[1-(4-iodo-2-nitrophenyl)piperidin-2-yl]-N-methylmethanamine
CID 66080118
3-(3-hydroxyazetidin-1-yl)-N-methyl-4-nitrobenzamide
CID 82988879
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 115317049
1-[1-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 107260531

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide?
The IUPAC name of N-methyl-3-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide (CID 82993291) is N-methyl-3-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide.
What is the SMILES notation for N-methyl-3-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide?
The canonical SMILES for N-methyl-3-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide is CNCC1CCCN1c1cc(C(=O)NC)ccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-3-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide?
The InChIKey is GRFDFRFIOUBPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-15-9-11-4-3-7-17(11)13-8-10(14(19)16-2)5-6-12(13)18(20)21/h5-6,8,11,15H,3-4,7,9H2,1-2H3,(H,16,19).
What are the key properties of N-methyl-3-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide?
N-methyl-3-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide has a molecular weight of 292.34 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide is sourced from PubChem (CID 82993291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).