3-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide

C22H32IN5 — CID 111725610

IUPAC3-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCNc1ccccn1)N1CCC(Cc2ccccc2)C1.I
InChIInChI=1S/C22H31N5.HI/c1-23-22(26-15-8-7-14-25-21-11-5-6-13-24-21)27-16-12-20(18-27)17-19-9-3-2-4-10-19;/h2-6,9-11,13,20H,7-8,12,14-18H2,1H3,(H,23,26)(H,24,25);1H
InChIKeyYFZKLHUXCMUEHV-UHFFFAOYSA-N
MW493.44 g/mol
LogP4.03
Rot. Bonds8

About 3-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide

3-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111725610) has the molecular formula C22H32IN5 and a molecular weight of 493.44 g/mol. Its IUPAC name is 3-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111725610
Molecular FormulaC22H32IN5
Molecular Weight493.44 g/mol
Exact Mass493.17
IUPAC Name3-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCNc1ccccn1)N1CCC(Cc2ccccc2)C1.I
InChIInChI=1S/C22H31N5.HI/c1-23-22(26-15-8-7-14-25-21-11-5-6-13-24-21)27-16-12-20(18-27)17-19-9-3-2-4-10-19;/h2-6,9-11,13,20H,7-8,12,14-18H2,1H3,(H,23,26)(H,24,25);1H
InChIKeyYFZKLHUXCMUEHV-UHFFFAOYSA-N
XLogP4.03
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.44
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N'-methyl-3-phenyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide
CID 111724285
N',4-dimethyl-N-[4-(pyridin-2-ylamino)butyl]piperidine-1-carboximidamide;hydroiodide
CID 111209976
3-benzyl-N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725338
4-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide
CID 110960223
3-benzyl-N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725268
3-benzyl-N-(3-imidazol-1-ylpropyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111724682
3-(4-methoxyphenyl)-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111732216
methyl 6-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide
CID 111724452
N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide
CID 111724827
3-benzyl-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111725455
3-benzyl-N-(2-methoxyethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111725187
3-benzyl-N-[3-(2-methoxyethoxy)propyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111725147

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111725610) is 3-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCCCCNc1ccccn1)N1CCC(Cc2ccccc2)C1.I.
What is the InChIKey of 3-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is YFZKLHUXCMUEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5.HI/c1-23-22(26-15-8-7-14-25-21-11-5-6-13-24-21)27-16-12-20(18-27)17-19-9-3-2-4-10-19;/h2-6,9-11,13,20H,7-8,12,14-18H2,1H3,(H,23,26)(H,24,25);1H.
What are the key properties of 3-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide?
3-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 493.44 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111725610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).