3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide

C22H29IN4O — CID 111725008

IUPAC3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESC/N=C(/NCc1cccc(C(=O)NC)c1)N1CCC(Cc2ccccc2)C1.I
InChIInChI=1S/C22H28N4O.HI/c1-23-21(27)20-10-6-9-18(14-20)15-25-22(24-2)26-12-11-19(16-26)13-17-7-4-3-5-8-17;/h3-10,14,19H,11-13,15-16H2,1-2H3,(H,23,27)(H,24,25);1H
InChIKeyBJIPZAAVWAIRMG-UHFFFAOYSA-N
MW492.41 g/mol
LogP3.30
Rot. Bonds5

About 3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide

3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide (PubChem CID 111725008) has the molecular formula C22H29IN4O and a molecular weight of 492.41 g/mol. Its IUPAC name is 3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
PubChem CID111725008
Molecular FormulaC22H29IN4O
Molecular Weight492.41 g/mol
Exact Mass492.14
IUPAC Name3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESC/N=C(/NCc1cccc(C(=O)NC)c1)N1CCC(Cc2ccccc2)C1.I
InChIInChI=1S/C22H28N4O.HI/c1-23-21(27)20-10-6-9-18(14-20)15-25-22(24-2)26-12-11-19(16-26)13-17-7-4-3-5-8-17;/h3-10,14,19H,11-13,15-16H2,1-2H3,(H,23,27)(H,24,25);1H
InChIKeyBJIPZAAVWAIRMG-UHFFFAOYSA-N
XLogP3.30
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide
CID 111725009
N-methyl-3-[[[N-methyl-C-(3-propylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide
CID 75494585
3-[[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111724768
3-benzyl-N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725630
3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110959660
N-[3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;hydroiodide
CID 111725346
3-benzyl-N'-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725060
3-[[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111734546
2-[3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111724717
3-[[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111749402
3-[[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111737118
N-tert-butyl-3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide
CID 111723443

Frequently Asked Questions

What is the IUPAC name of 3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide (CID 111725008) is 3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide is C/N=C(/NCc1cccc(C(=O)NC)c1)N1CCC(Cc2ccccc2)C1.I.
What is the InChIKey of 3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide?
The InChIKey is BJIPZAAVWAIRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O.HI/c1-23-21(27)20-10-6-9-18(14-20)15-25-22(24-2)26-12-11-19(16-26)13-17-7-4-3-5-8-17;/h3-10,14,19H,11-13,15-16H2,1-2H3,(H,23,27)(H,24,25);1H.
What are the key properties of 3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide?
3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide has a molecular weight of 492.41 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111725008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).