3-benzyl-N'-(3-benzylsulfonylpropyl)-N-ethylpyrrolidine-1-carboximidamide;hydroiodide

C24H34IN3O2S — CID 111725398

IUPAC3-benzyl-N'-(3-benzylsulfonylpropyl)-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCS(=O)(=O)Cc1ccccc1)N1CCC(Cc2ccccc2)C1.I
InChIInChI=1S/C24H33N3O2S.HI/c1-2-25-24(27-16-14-23(19-27)18-21-10-5-3-6-11-21)26-15-9-17-30(28,29)20-22-12-7-4-8-13-22;/h3-8,10-13,23H,2,9,14-20H2,1H3,(H,25,26);1H
InChIKeyTXBIFJWZQFHXDU-UHFFFAOYSA-N
MW555.53 g/mol
LogP4.14
Rot. Bonds9

About 3-benzyl-N'-(3-benzylsulfonylpropyl)-N-ethylpyrrolidine-1-carboximidamide;hydroiodide

3-benzyl-N'-(3-benzylsulfonylpropyl)-N-ethylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111725398) has the molecular formula C24H34IN3O2S and a molecular weight of 555.53 g/mol. Its IUPAC name is 3-benzyl-N'-(3-benzylsulfonylpropyl)-N-ethylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-benzyl-N'-(3-benzylsulfonylpropyl)-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111725398
Molecular FormulaC24H34IN3O2S
Molecular Weight555.53 g/mol
Exact Mass555.14
IUPAC Name3-benzyl-N'-(3-benzylsulfonylpropyl)-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCS(=O)(=O)Cc1ccccc1)N1CCC(Cc2ccccc2)C1.I
InChIInChI=1S/C24H33N3O2S.HI/c1-2-25-24(27-16-14-23(19-27)18-21-10-5-3-6-11-21)26-15-9-17-30(28,29)20-22-12-7-4-8-13-22;/h3-8,10-13,23H,2,9,14-20H2,1H3,(H,25,26);1H
InChIKeyTXBIFJWZQFHXDU-UHFFFAOYSA-N
XLogP4.14
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.53
LogP ≤ 54.14
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-[3-(benzenesulfonyl)propyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide
CID 111725107
3-benzyl-N'-[3-(dimethylamino)propyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725232
N'-(3-benzylsulfonylpropyl)-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110956201
N'-[2-(benzenesulfonyl)ethyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide
CID 111724557
3-benzyl-N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111724928
N'-(3-benzylsulfonylpropyl)-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442723
3-benzyl-N-ethyl-N'-(2-hydroxyethyl)pyrrolidine-1-carboximidamide
CID 111991001
4-benzyl-N-ethyl-N'-(2-methylsulfonylethyl)piperidine-1-carboximidamide
CID 111152524
3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide
CID 111725514
N-[2-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111724549
3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-butan-2-ylpropanamide
CID 111725515
3-benzyl-N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725422

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N'-(3-benzylsulfonylpropyl)-N-ethylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-benzyl-N'-(3-benzylsulfonylpropyl)-N-ethylpyrrolidine-1-carboximidamide;hydroiodide (CID 111725398) is 3-benzyl-N'-(3-benzylsulfonylpropyl)-N-ethylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-benzyl-N'-(3-benzylsulfonylpropyl)-N-ethylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-benzyl-N'-(3-benzylsulfonylpropyl)-N-ethylpyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCS(=O)(=O)Cc1ccccc1)N1CCC(Cc2ccccc2)C1.I.
What is the InChIKey of 3-benzyl-N'-(3-benzylsulfonylpropyl)-N-ethylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is TXBIFJWZQFHXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2S.HI/c1-2-25-24(27-16-14-23(19-27)18-21-10-5-3-6-11-21)26-15-9-17-30(28,29)20-22-12-7-4-8-13-22;/h3-8,10-13,23H,2,9,14-20H2,1H3,(H,25,26);1H.
What are the key properties of 3-benzyl-N'-(3-benzylsulfonylpropyl)-N-ethylpyrrolidine-1-carboximidamide;hydroiodide?
3-benzyl-N'-(3-benzylsulfonylpropyl)-N-ethylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 555.53 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N'-(3-benzylsulfonylpropyl)-N-ethylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111725398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).