N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide

C21H34N4OS — CID 111748660

IUPACN-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCC1CCCN1CCOC)N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C21H34N4OS/c1-22-21(23-15-19-7-6-11-24(19)13-14-26-2)25-12-10-18(16-25)17-27-20-8-4-3-5-9-20/h3-5,8-9,18-19H,6-7,10-17H2,1-2H3,(H,22,23)
InChIKeyQURRSCHGSZLZOX-UHFFFAOYSA-N
MW390.60 g/mol
LogP2.79
Rot. Bonds8

About N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide

N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide (PubChem CID 111748660) has the molecular formula C21H34N4OS and a molecular weight of 390.60 g/mol. Its IUPAC name is N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
PubChem CID111748660
Molecular FormulaC21H34N4OS
Molecular Weight390.60 g/mol
Exact Mass390.25
IUPAC NameN-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCC1CCCN1CCOC)N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C21H34N4OS/c1-22-21(23-15-19-7-6-11-24(19)13-14-26-2)25-12-10-18(16-25)17-27-20-8-4-3-5-9-20/h3-5,8-9,18-19H,6-7,10-17H2,1-2H3,(H,22,23)
InChIKeyQURRSCHGSZLZOX-UHFFFAOYSA-N
XLogP2.79
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.60
LogP ≤ 52.79
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'}

Analyze N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749524
N-(2-methoxyethyl)-2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111748791
N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749165
N,N'-dimethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748673
N-[(1-benzylpiperidin-2-yl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111736243
N-(4-ethoxybutyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749529
N-ethyl-N'-(2-methoxyethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749448
N'-methyl-N-(2-methylcyclopropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748799
N-(2-bromoprop-2-enyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119145442
N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206968
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749628
N-[2-(2-methoxyphenyl)propyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111748818

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide (CID 111748660) is N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide is C/N=C(\NCC1CCCN1CCOC)N1CCC(CSc2ccccc2)C1.
What is the InChIKey of N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
The InChIKey is QURRSCHGSZLZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4OS/c1-22-21(23-15-19-7-6-11-24(19)13-14-26-2)25-12-10-18(16-25)17-27-20-8-4-3-5-9-20/h3-5,8-9,18-19H,6-7,10-17H2,1-2H3,(H,22,23).
What are the key properties of N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide has a molecular weight of 390.60 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111748660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).