3-benzyl-N-(2-imidazol-1-ylethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

C18H26IN5 — CID 111725162

IUPAC3-benzyl-N-(2-imidazol-1-ylethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCn1ccnc1)N1CCC(Cc2ccccc2)C1.I
InChIInChI=1S/C18H25N5.HI/c1-19-18(21-9-12-22-11-8-20-15-22)23-10-7-17(14-23)13-16-5-3-2-4-6-16;/h2-6,8,11,15,17H,7,9-10,12-14H2,1H3,(H,19,21);1H
InChIKeyBRWARBGROKAHRN-UHFFFAOYSA-N
MW439.35 g/mol
LogP2.64
Rot. Bonds5

About 3-benzyl-N-(2-imidazol-1-ylethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

3-benzyl-N-(2-imidazol-1-ylethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111725162) has the molecular formula C18H26IN5 and a molecular weight of 439.35 g/mol. Its IUPAC name is 3-benzyl-N-(2-imidazol-1-ylethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-benzyl-N-(2-imidazol-1-ylethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111725162
Molecular FormulaC18H26IN5
Molecular Weight439.35 g/mol
Exact Mass439.12
IUPAC Name3-benzyl-N-(2-imidazol-1-ylethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCn1ccnc1)N1CCC(Cc2ccccc2)C1.I
InChIInChI=1S/C18H25N5.HI/c1-19-18(21-9-12-22-11-8-20-15-22)23-10-7-17(14-23)13-16-5-3-2-4-6-16;/h2-6,8,11,15,17H,7,9-10,12-14H2,1H3,(H,19,21);1H
InChIKeyBRWARBGROKAHRN-UHFFFAOYSA-N
XLogP2.64
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-imidazol-1-ylpropyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111724682
4-benzyl-N-ethyl-N'-(2-imidazol-1-ylethyl)piperidine-1-carboximidamide;hydroiodide
CID 111152407
N-(2-imidazol-1-ylethyl)-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961738
N-(3-imidazol-1-ylpropyl)-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723000
N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide
CID 111724827
3-benzyl-N-(2-methoxyethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111725187
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
3-benzyl-N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111724653
N-(2-imidazol-1-ylethyl)-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119143155
N-(2-imidazol-1-ylethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947319

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(2-imidazol-1-ylethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-benzyl-N-(2-imidazol-1-ylethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 111725162) is 3-benzyl-N-(2-imidazol-1-ylethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-benzyl-N-(2-imidazol-1-ylethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-benzyl-N-(2-imidazol-1-ylethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCCn1ccnc1)N1CCC(Cc2ccccc2)C1.I.
What is the InChIKey of 3-benzyl-N-(2-imidazol-1-ylethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is BRWARBGROKAHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5.HI/c1-19-18(21-9-12-22-11-8-20-15-22)23-10-7-17(14-23)13-16-5-3-2-4-6-16;/h2-6,8,11,15,17H,7,9-10,12-14H2,1H3,(H,19,21);1H.
What are the key properties of 3-benzyl-N-(2-imidazol-1-ylethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
3-benzyl-N-(2-imidazol-1-ylethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 439.35 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(2-imidazol-1-ylethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111725162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).