N-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

C19H25ClIN3O2S — CID 119156196

IUPACN-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(O)c1ccc(Cl)s1)N1CCC(c2ccc(OC)cc2)C1.I
InChIInChI=1S/C19H24ClN3O2S.HI/c1-21-19(22-11-16(24)17-7-8-18(20)26-17)23-10-9-14(12-23)13-3-5-15(25-2)6-4-13;/h3-8,14,16,24H,9-12H2,1-2H3,(H,21,22);1H
InChIKeyPINFPDQAIJHIJD-UHFFFAOYSA-N
MW521.85 g/mol
LogP4.13
Rot. Bonds5

About N-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

N-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 119156196) has the molecular formula C19H25ClIN3O2S and a molecular weight of 521.85 g/mol. Its IUPAC name is N-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID119156196
Molecular FormulaC19H25ClIN3O2S
Molecular Weight521.85 g/mol
Exact Mass521.04
IUPAC NameN-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(O)c1ccc(Cl)s1)N1CCC(c2ccc(OC)cc2)C1.I
InChIInChI=1S/C19H24ClN3O2S.HI/c1-21-19(22-11-16(24)17-7-8-18(20)26-17)23-10-9-14(12-23)13-3-5-15(25-2)6-4-13;/h3-8,14,16,24H,9-12H2,1-2H3,(H,21,22);1H
InChIKeyPINFPDQAIJHIJD-UHFFFAOYSA-N
XLogP4.13
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.85
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethylbutyl)-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111994700
methyl 1-[N-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 119139589
3-(4-methoxyphenyl)-N'-methyl-N-propylpyrrolidine-1-carboximidamide
CID 111731071
3-(4-methoxyphenyl)-N'-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119142828
N-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111732092
N-(5-methoxypentyl)-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111731444
2-chloro-N-[2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111731420
N-[(1,1-dioxothiolan-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111731568
3-(4-methoxyphenyl)-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111731780
N-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111731410
methyl 5-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide
CID 111732242
3-(4-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111732077

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 119156196) is N-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCC(O)c1ccc(Cl)s1)N1CCC(c2ccc(OC)cc2)C1.I.
What is the InChIKey of N-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is PINFPDQAIJHIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O2S.HI/c1-21-19(22-11-16(24)17-7-8-18(20)26-17)23-10-9-14(12-23)13-3-5-15(25-2)6-4-13;/h3-8,14,16,24H,9-12H2,1-2H3,(H,21,22);1H.
What are the key properties of N-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
N-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 521.85 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119156196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).