N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide

C19H29N3O3S — CID 111731973

IUPACN'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC1CCS(=O)(=O)C1)N1CCC(c2ccc(OC)cc2)C1
InChIInChI=1S/C19H29N3O3S/c1-3-20-19(21-12-15-9-11-26(23,24)14-15)22-10-8-17(13-22)16-4-6-18(25-2)7-5-16/h4-7,15,17H,3,8-14H2,1-2H3,(H,20,21)
InChIKeyQIKOQYLHEHERIE-UHFFFAOYSA-N
MW379.53 g/mol
LogP1.88
Rot. Bonds5

About N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide

N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide (PubChem CID 111731973) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
PubChem CID111731973
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC NameN'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC1CCS(=O)(=O)C1)N1CCC(c2ccc(OC)cc2)C1
InChIInChI=1S/C19H29N3O3S/c1-3-20-19(21-12-15-9-11-26(23,24)14-15)22-10-8-17(13-22)16-4-6-18(25-2)7-5-16/h4-7,15,17H,3,8-14H2,1-2H3,(H,20,21)
InChIKeyQIKOQYLHEHERIE-UHFFFAOYSA-N
XLogP1.88
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 51.88
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'}

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Related Compounds

N-[(1,1-dioxothiolan-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111731568
N-ethyl-3-(4-methoxyphenyl)-N'-(oxolan-2-ylmethyl)pyrrolidine-1-carboximidamide
CID 111731155
N-ethyl-3-(4-methoxyphenyl)-N'-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111731122
N-ethyl-3-(4-methoxyphenyl)-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111731156
N'-[3-(dimethylamino)propyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
CID 111731845
N-ethyl-3-(4-methoxyphenyl)-N'-(2-sulfamoylethyl)pyrrolidine-1-carboximidamide
CID 111732127
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144109
N-ethyl-3-(4-methoxyphenyl)-N'-(3-methylsulfonylpropyl)pyrrolidine-1-carboximidamide
CID 111731125
N-ethyl-N'-[(4-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111984734
N-tert-butyl-2-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 111732142
N-ethyl-N'-[3-(ethylsulfonylamino)propyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
CID 111731533
N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111731132

Frequently Asked Questions

What is the IUPAC name of N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide (CID 111731973) is N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide is CCN/C(=N\CC1CCS(=O)(=O)C1)N1CCC(c2ccc(OC)cc2)C1.
What is the InChIKey of N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide?
The InChIKey is QIKOQYLHEHERIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-3-20-19(21-12-15-9-11-26(23,24)14-15)22-10-8-17(13-22)16-4-6-18(25-2)7-5-16/h4-7,15,17H,3,8-14H2,1-2H3,(H,20,21).
What are the key properties of N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide?
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide has a molecular weight of 379.53 g/mol, XLogP of 1.88, 5 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]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111731973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).