3-benzyl-N-(3-imidazol-1-ylpropyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

C19H28IN5 — CID 111724682

IUPAC3-benzyl-N-(3-imidazol-1-ylpropyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCn1ccnc1)N1CCC(Cc2ccccc2)C1.I
InChIInChI=1S/C19H27N5.HI/c1-20-19(22-9-5-11-23-13-10-21-16-23)24-12-8-18(15-24)14-17-6-3-2-4-7-17;/h2-4,6-7,10,13,16,18H,5,8-9,11-12,14-15H2,1H3,(H,20,22);1H
InChIKeyQRLLIRYXGXJQJX-UHFFFAOYSA-N
MW453.37 g/mol
LogP3.03
Rot. Bonds6

About 3-benzyl-N-(3-imidazol-1-ylpropyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

3-benzyl-N-(3-imidazol-1-ylpropyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111724682) has the molecular formula C19H28IN5 and a molecular weight of 453.37 g/mol. Its IUPAC name is 3-benzyl-N-(3-imidazol-1-ylpropyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-benzyl-N-(3-imidazol-1-ylpropyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111724682
Molecular FormulaC19H28IN5
Molecular Weight453.37 g/mol
Exact Mass453.14
IUPAC Name3-benzyl-N-(3-imidazol-1-ylpropyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCn1ccnc1)N1CCC(Cc2ccccc2)C1.I
InChIInChI=1S/C19H27N5.HI/c1-20-19(22-9-5-11-23-13-10-21-16-23)24-12-8-18(15-24)14-17-6-3-2-4-7-17;/h2-4,6-7,10,13,16,18H,5,8-9,11-12,14-15H2,1H3,(H,20,22);1H
InChIKeyQRLLIRYXGXJQJX-UHFFFAOYSA-N
XLogP3.03
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 53.03
H-Bond Donors ≤ 51
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

3-benzyl-N-(2-imidazol-1-ylethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725162
N-(3-imidazol-1-ylpropyl)-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723000
3-benzyl-N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboximidamide
CID 111724857
3-benzyl-N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725338
3-benzyl-N'-methyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725610
4-benzyl-N-ethyl-N'-(2-imidazol-1-ylethyl)piperidine-1-carboximidamide;hydroiodide
CID 111152407
3-benzyl-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111725455
N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide
CID 111724827
3-benzyl-N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725268
3-benzyl-N-(2-methoxyethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111725187
3-benzyl-N-[3-(2-methoxyethoxy)propyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111725147
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-(3-imidazol-1-ylpropyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-benzyl-N-(3-imidazol-1-ylpropyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 111724682) is 3-benzyl-N-(3-imidazol-1-ylpropyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-benzyl-N-(3-imidazol-1-ylpropyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-benzyl-N-(3-imidazol-1-ylpropyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCCCn1ccnc1)N1CCC(Cc2ccccc2)C1.I.
What is the InChIKey of 3-benzyl-N-(3-imidazol-1-ylpropyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is QRLLIRYXGXJQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5.HI/c1-20-19(22-9-5-11-23-13-10-21-16-23)24-12-8-18(15-24)14-17-6-3-2-4-7-17;/h2-4,6-7,10,13,16,18H,5,8-9,11-12,14-15H2,1H3,(H,20,22);1H.
What are the key properties of 3-benzyl-N-(3-imidazol-1-ylpropyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
3-benzyl-N-(3-imidazol-1-ylpropyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 453.37 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(3-imidazol-1-ylpropyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111724682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).