N-[4-(diethylamino)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide

C21H36N4S — CID 111749023

IUPACN-[4-(diethylamino)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
SMILESCCN(CC)CCCCN/C(=N\C)N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C21H36N4S/c1-4-24(5-2)15-10-9-14-23-21(22-3)25-16-13-19(17-25)18-26-20-11-7-6-8-12-20/h6-8,11-12,19H,4-5,9-10,13-18H2,1-3H3,(H,22,23)
InChIKeyWQBWYFRFSIXHPZ-UHFFFAOYSA-N
MW376.61 g/mol
LogP3.80
Rot. Bonds10

About N-[4-(diethylamino)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide

N-[4-(diethylamino)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide (PubChem CID 111749023) has the molecular formula C21H36N4S and a molecular weight of 376.61 g/mol. Its IUPAC name is N-[4-(diethylamino)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[4-(diethylamino)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
PubChem CID111749023
Molecular FormulaC21H36N4S
Molecular Weight376.61 g/mol
Exact Mass376.27
IUPAC NameN-[4-(diethylamino)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
SMILESCCN(CC)CCCCN/C(=N\C)N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C21H36N4S/c1-4-24(5-2)15-10-9-14-23-21(22-3)25-16-13-19(17-25)18-26-20-11-7-6-8-12-20/h6-8,11-12,19H,4-5,9-10,13-18H2,1-3H3,(H,22,23)
InChIKeyWQBWYFRFSIXHPZ-UHFFFAOYSA-N
XLogP3.80
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.61
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethoxybutyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749529
N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749400
N'-methyl-N-(4-morpholin-4-ylbutyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748691
N-(2-ethylsulfonylethyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749492
N-[2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111749012
N-[4-(diethylamino)butyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111723251
4-benzyl-N-[4-(diethylamino)butyl]-N'-methylpiperidine-1-carboximidamide
CID 111152434
N,N'-dimethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748673
N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749009
N'-methyl-3-(phenylsulfanylmethyl)-N-(2-prop-2-enylsulfanylethyl)pyrrolidine-1-carboximidamide
CID 111749150
N'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749524
N'-methyl-3-(phenylsulfanylmethyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748994

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-[4-(diethylamino)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide (CID 111749023) is N-[4-(diethylamino)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[4-(diethylamino)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-[4-(diethylamino)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide is CCN(CC)CCCCN/C(=N\C)N1CCC(CSc2ccccc2)C1.
What is the InChIKey of N-[4-(diethylamino)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
The InChIKey is WQBWYFRFSIXHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4S/c1-4-24(5-2)15-10-9-14-23-21(22-3)25-16-13-19(17-25)18-26-20-11-7-6-8-12-20/h6-8,11-12,19H,4-5,9-10,13-18H2,1-3H3,(H,22,23).
What are the key properties of N-[4-(diethylamino)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
N-[4-(diethylamino)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide has a molecular weight of 376.61 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111749023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).