N-[2-(2-methoxyphenyl)propyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide

C23H31N3OS — CID 111748818

IUPACN-[2-(2-methoxyphenyl)propyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC(C)c1ccccc1OC)N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C23H31N3OS/c1-18(21-11-7-8-12-22(21)27-3)15-25-23(24-2)26-14-13-19(16-26)17-28-20-9-5-4-6-10-20/h4-12,18-19H,13-17H2,1-3H3,(H,24,25)
InChIKeyVLDSLWFWHSJDMP-UHFFFAOYSA-N
MW397.59 g/mol
LogP4.49
Rot. Bonds7

About N-[2-(2-methoxyphenyl)propyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide

N-[2-(2-methoxyphenyl)propyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide (PubChem CID 111748818) has the molecular formula C23H31N3OS and a molecular weight of 397.59 g/mol. Its IUPAC name is N-[2-(2-methoxyphenyl)propyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(2-methoxyphenyl)propyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
PubChem CID111748818
Molecular FormulaC23H31N3OS
Molecular Weight397.59 g/mol
Exact Mass397.22
IUPAC NameN-[2-(2-methoxyphenyl)propyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC(C)c1ccccc1OC)N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C23H31N3OS/c1-18(21-11-7-8-12-22(21)27-3)15-25-23(24-2)26-14-13-19(16-26)17-28-20-9-5-4-6-10-20/h4-12,18-19H,13-17H2,1-3H3,(H,24,25)
InChIKeyVLDSLWFWHSJDMP-UHFFFAOYSA-N
XLogP4.49
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-(methoxymethyl)-N-[2-(2-methoxyphenyl)propyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111735460
N-[2-(2-methoxyphenyl)propyl]-N',3-dimethylpiperidine-1-carboximidamide
CID 111144622
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'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748956
N-(2-bromoprop-2-enyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119145442
N-(4-ethoxybutyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749529
3-(ethoxymethyl)-N'-methyl-N-(2-phenylsulfanylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111997222
N'-methyl-N-(2-methylcyclopropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748799
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111745970
N-(2-methoxyethyl)-2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111748791
2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-phenylacetamide
CID 111749235

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyphenyl)propyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-[2-(2-methoxyphenyl)propyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide (CID 111748818) is N-[2-(2-methoxyphenyl)propyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[2-(2-methoxyphenyl)propyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-[2-(2-methoxyphenyl)propyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide is C/N=C(/NCC(C)c1ccccc1OC)N1CCC(CSc2ccccc2)C1.
What is the InChIKey of N-[2-(2-methoxyphenyl)propyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
The InChIKey is VLDSLWFWHSJDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3OS/c1-18(21-11-7-8-12-22(21)27-3)15-25-23(24-2)26-14-13-19(16-26)17-28-20-9-5-4-6-10-20/h4-12,18-19H,13-17H2,1-3H3,(H,24,25).
What are the key properties of N-[2-(2-methoxyphenyl)propyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
N-[2-(2-methoxyphenyl)propyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide has a molecular weight of 397.59 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyphenyl)propyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111748818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).