3-benzyl-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

C13H20IN3 — CID 111724782

IUPAC3-benzyl-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\N)N1CCC(Cc2ccccc2)C1.I
InChIInChI=1S/C13H19N3.HI/c1-15-13(14)16-8-7-12(10-16)9-11-5-3-2-4-6-11;/h2-6,12H,7-10H2,1H3,(H2,14,15);1H
InChIKeyRDNQQZZOTKMJRI-UHFFFAOYSA-N
MW345.23 g/mol
LogP2.11
Rot. Bonds2

About 3-benzyl-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

3-benzyl-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111724782) has the molecular formula C13H20IN3 and a molecular weight of 345.23 g/mol. Its IUPAC name is 3-benzyl-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-benzyl-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111724782
Molecular FormulaC13H20IN3
Molecular Weight345.23 g/mol
Exact Mass345.07
IUPAC Name3-benzyl-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\N)N1CCC(Cc2ccccc2)C1.I
InChIInChI=1S/C13H19N3.HI/c1-15-13(14)16-8-7-12(10-16)9-11-5-3-2-4-6-11;/h2-6,12H,7-10H2,1H3,(H2,14,15);1H
InChIKeyRDNQQZZOTKMJRI-UHFFFAOYSA-N
XLogP2.11
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-benzyl-N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111724653
3-benzyl-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725310
3-benzyl-N-(2-methoxyethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111725187
N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide
CID 111724827
3-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725610
1-(3-benzylpyrrolidin-1-yl)-2-chloroethanone
CID 166404042
3-benzyl-N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725338
1-(3-benzylpyrrolidin-1-yl)-3-hydroxy-3-phenylbutan-1-one
CID 110025511
3-benzyl-N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725268
(3-benzylpyrrolidin-1-yl)-cyclobutylmethanone
CID 110874334
4-benzyl-N'-(4,6-dimethylpyrimidin-2-yl)piperidine-1-carboximidamide
CID 2943620
methyl 6-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide
CID 111724452

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-benzyl-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 111724782) is 3-benzyl-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-benzyl-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-benzyl-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\N)N1CCC(Cc2ccccc2)C1.I.
What is the InChIKey of 3-benzyl-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is RDNQQZZOTKMJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3.HI/c1-15-13(14)16-8-7-12(10-16)9-11-5-3-2-4-6-11;/h2-6,12H,7-10H2,1H3,(H2,14,15);1H.
What are the key properties of 3-benzyl-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
3-benzyl-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 345.23 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111724782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).