N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

C22H28IN5S — CID 111748831

IUPACN-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCc1nc2ccccc2[nH]1)N1CCC(CSc2ccccc2)C1.I
InChIInChI=1S/C22H27N5S.HI/c1-23-22(24-13-11-21-25-19-9-5-6-10-20(19)26-21)27-14-12-17(15-27)16-28-18-7-3-2-4-8-18;/h2-10,17H,11-16H2,1H3,(H,23,24)(H,25,26);1H
InChIKeyGQAJXICJDDKKPA-UHFFFAOYSA-N
MW521.47 g/mol
LogP4.41
Rot. Bonds6

About N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111748831) has the molecular formula C22H28IN5S and a molecular weight of 521.47 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111748831
Molecular FormulaC22H28IN5S
Molecular Weight521.47 g/mol
Exact Mass521.11
IUPAC NameN-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCc1nc2ccccc2[nH]1)N1CCC(CSc2ccccc2)C1.I
InChIInChI=1S/C22H27N5S.HI/c1-23-22(24-13-11-21-25-19-9-5-6-10-20(19)26-21)27-14-12-17(15-27)16-28-18-7-3-2-4-8-18;/h2-10,17H,11-16H2,1H3,(H,23,24)(H,25,26);1H
InChIKeyGQAJXICJDDKKPA-UHFFFAOYSA-N
XLogP4.41
TPSA56.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.47
LogP ≤ 54.41
H-Bond Donors ≤ 52
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

N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749204
N'-methyl-3-(phenylsulfanylmethyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748994
N'-methyl-3-(phenylsulfanylmethyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111748964
N,N'-dimethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748673
N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749144
N-[3-(1H-benzimidazol-2-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746443
N-(2-ethylsulfonylethyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749492
N-[2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111749012
N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749496
N-[4-[2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111749284
N'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749524
N-[4-(diethylamino)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749023

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111748831) is N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCCc1nc2ccccc2[nH]1)N1CCC(CSc2ccccc2)C1.I.
What is the InChIKey of N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is GQAJXICJDDKKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5S.HI/c1-23-22(24-13-11-21-25-19-9-5-6-10-20(19)26-21)27-14-12-17(15-27)16-28-18-7-3-2-4-8-18;/h2-10,17H,11-16H2,1H3,(H,23,24)(H,25,26);1H.
What are the key properties of N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 521.47 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111748831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).