N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

C23H40IN5S — CID 111749400

IUPACN-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN1CCN(CCCCN/C(=N\C)N2CCC(CSc3ccccc3)C2)CC1.I
InChIInChI=1S/C23H39N5S.HI/c1-3-26-15-17-27(18-16-26)13-8-7-12-25-23(24-2)28-14-11-21(19-28)20-29-22-9-5-4-6-10-22;/h4-6,9-10,21H,3,7-8,11-20H2,1-2H3,(H,24,25);1H
InChIKeyFJCFKTWCOUFJSJ-UHFFFAOYSA-N
MW545.58 g/mol
LogP3.71
Rot. Bonds9

About N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111749400) has the molecular formula C23H40IN5S and a molecular weight of 545.58 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111749400
Molecular FormulaC23H40IN5S
Molecular Weight545.58 g/mol
Exact Mass545.20
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN1CCN(CCCCN/C(=N\C)N2CCC(CSc3ccccc3)C2)CC1.I
InChIInChI=1S/C23H39N5S.HI/c1-3-26-15-17-27(18-16-26)13-8-7-12-25-23(24-2)28-14-11-21(19-28)20-29-22-9-5-4-6-10-22;/h4-6,9-10,21H,3,7-8,11-20H2,1-2H3,(H,24,25);1H
InChIKeyFJCFKTWCOUFJSJ-UHFFFAOYSA-N
XLogP3.71
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.58
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-N-(4-morpholin-4-ylbutyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748691
3-benzyl-N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725338
N-[4-(diethylamino)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749023
N-(4-ethoxybutyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749529
1-[3-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111749141
N-[2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111749012
N-(2-ethylsulfonylethyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749492
N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749009
N,N'-dimethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748673
N'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749524
N-[4-(4-ethylpiperazin-1-yl)butyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737112
N'-methyl-3-(phenylsulfanylmethyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748994

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111749400) is N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN1CCN(CCCCN/C(=N\C)N2CCC(CSc3ccccc3)C2)CC1.I.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is FJCFKTWCOUFJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5S.HI/c1-3-26-15-17-27(18-16-26)13-8-7-12-25-23(24-2)28-14-11-21(19-28)20-29-22-9-5-4-6-10-22;/h4-6,9-10,21H,3,7-8,11-20H2,1-2H3,(H,24,25);1H.
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 545.58 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111749400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).