N-[(1,1-dioxothiolan-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

C18H28IN3O3S — CID 111731568

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CCS(=O)(=O)C1)N1CCC(c2ccc(OC)cc2)C1.I
InChIInChI=1S/C18H27N3O3S.HI/c1-19-18(20-11-14-8-10-25(22,23)13-14)21-9-7-16(12-21)15-3-5-17(24-2)6-4-15;/h3-6,14,16H,7-13H2,1-2H3,(H,19,20);1H
InChIKeyMITHTUSBHXTBHC-UHFFFAOYSA-N
MW493.41 g/mol
LogP2.11
Rot. Bonds4

About N-[(1,1-dioxothiolan-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

N-[(1,1-dioxothiolan-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111731568) has the molecular formula C18H28IN3O3S and a molecular weight of 493.41 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111731568
Molecular FormulaC18H28IN3O3S
Molecular Weight493.41 g/mol
Exact Mass493.09
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CCS(=O)(=O)C1)N1CCC(c2ccc(OC)cc2)C1.I
InChIInChI=1S/C18H27N3O3S.HI/c1-19-18(20-11-14-8-10-25(22,23)13-14)21-9-7-16(12-21)15-3-5-17(24-2)6-4-15;/h3-6,14,16H,7-13H2,1-2H3,(H,19,20);1H
InChIKeyMITHTUSBHXTBHC-UHFFFAOYSA-N
XLogP2.11
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.41
LogP ≤ 52.11
H-Bond Donors ≤ 51
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'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
CID 111731973
N-[(1-ethylpyrrolidin-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111731918
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
4-[(2,5-dimethoxyphenyl)methyl]-N-[(1,1-dioxothiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 111303527
N-(2-ethylbutyl)-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111994700
N-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111732092
methyl 5-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide
CID 111732242
3-(4-methoxyphenyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide
CID 111732113
N-(5-methoxypentyl)-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111731444
N-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111731410
3-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111272787

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 111731568) is N-[(1,1-dioxothiolan-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCC1CCS(=O)(=O)C1)N1CCC(c2ccc(OC)cc2)C1.I.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is MITHTUSBHXTBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S.HI/c1-19-18(20-11-14-8-10-25(22,23)13-14)21-9-7-16(12-21)15-3-5-17(24-2)6-4-15;/h3-6,14,16H,7-13H2,1-2H3,(H,19,20);1H.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
N-[(1,1-dioxothiolan-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 493.41 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111731568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).