N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

C23H33IN4O2S — CID 111749678

IUPACN-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1OCCOC)N1CCC(CSc2ccccc2)C1.I
InChIInChI=1S/C23H32N4O2S.HI/c1-3-24-23(26-16-20-8-7-12-25-22(20)29-15-14-28-2)27-13-11-19(17-27)18-30-21-9-5-4-6-10-21;/h4-10,12,19H,3,11,13-18H2,1-2H3,(H,24,26);1H
InChIKeyUEVODMZCKSZWJA-UHFFFAOYSA-N
MW556.51 g/mol
LogP4.30
Rot. Bonds10

About N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111749678) has the molecular formula C23H33IN4O2S and a molecular weight of 556.51 g/mol. Its IUPAC name is N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111749678
Molecular FormulaC23H33IN4O2S
Molecular Weight556.51 g/mol
Exact Mass556.14
IUPAC NameN-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1OCCOC)N1CCC(CSc2ccccc2)C1.I
InChIInChI=1S/C23H32N4O2S.HI/c1-3-24-23(26-16-20-8-7-12-25-22(20)29-15-14-28-2)27-13-11-19(17-27)18-30-21-9-5-4-6-10-21;/h4-10,12,19H,3,11,13-18H2,1-2H3,(H,24,26);1H
InChIKeyUEVODMZCKSZWJA-UHFFFAOYSA-N
XLogP4.30
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.51
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-(2-methoxyethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749448
N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methylpiperidine-1-carboximidamide
CID 111144450
3-benzyl-N-ethyl-N'-[(2-methoxy-3-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725118
methyl 1-[N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254680
N-ethyl-N'-[(2-methoxy-3-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527064
N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111740822
4-benzyl-N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide
CID 110959703
(3R)-N-ethyl-3-hydroxy-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111551107
N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111748926
4-acetyl-N-ethyl-N'-[(2-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962600
4-[[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N-methylbenzamide
CID 111749086
(3R)-N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111551488

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111749678) is N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cccnc1OCCOC)N1CCC(CSc2ccccc2)C1.I.
What is the InChIKey of N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is UEVODMZCKSZWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2S.HI/c1-3-24-23(26-16-20-8-7-12-25-22(20)29-15-14-28-2)27-13-11-19(17-27)18-30-21-9-5-4-6-10-21;/h4-10,12,19H,3,11,13-18H2,1-2H3,(H,24,26);1H.
What are the key properties of N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 556.51 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111749678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).