N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide

C20H35IN4O3S — CID 111732138

IUPACN-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCN(C)S(=O)(=O)CC)N1CCC(c2ccc(OC)cc2)C1.I
InChIInChI=1S/C20H34N4O3S.HI/c1-5-21-20(22-13-7-14-23(3)28(25,26)6-2)24-15-12-18(16-24)17-8-10-19(27-4)11-9-17;/h8-11,18H,5-7,12-16H2,1-4H3,(H,21,22);1H
InChIKeyQGWJNWALCYJPSW-UHFFFAOYSA-N
MW538.50 g/mol
LogP2.74
Rot. Bonds9

About N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111732138) has the molecular formula C20H35IN4O3S and a molecular weight of 538.50 g/mol. Its IUPAC name is N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111732138
Molecular FormulaC20H35IN4O3S
Molecular Weight538.50 g/mol
Exact Mass538.15
IUPAC NameN-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCN(C)S(=O)(=O)CC)N1CCC(c2ccc(OC)cc2)C1.I
InChIInChI=1S/C20H34N4O3S.HI/c1-5-21-20(22-13-7-14-23(3)28(25,26)6-2)24-15-12-18(16-24)17-8-10-19(27-4)11-9-17;/h8-11,18H,5-7,12-16H2,1-4H3,(H,21,22);1H
InChIKeyQGWJNWALCYJPSW-UHFFFAOYSA-N
XLogP2.74
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.50
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(dimethylamino)propyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
CID 111731845
N-ethyl-3-(4-methoxyphenyl)-N'-(3-methylsulfonylpropyl)pyrrolidine-1-carboximidamide
CID 111731125
N-ethyl-N'-[3-(ethylsulfonylamino)propyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
CID 111731533
N-ethyl-3-(4-methoxyphenyl)-N'-(2-sulfamoylethyl)pyrrolidine-1-carboximidamide
CID 111732127
N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111731132
N-ethyl-3-(4-methoxyphenyl)-N'-(4-morpholin-4-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111732306
N-[3-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]propyl]benzamide
CID 111732161
N-ethyl-3-(4-methoxyphenyl)-N'-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111731122
N-ethyl-3-(4-methoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111731506
N-[4-[2-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111732300
N-benzyl-3-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]propanamide;hydroiodide
CID 111732016
N-[2-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111722878

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111732138) is N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCN(C)S(=O)(=O)CC)N1CCC(c2ccc(OC)cc2)C1.I.
What is the InChIKey of N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is QGWJNWALCYJPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3S.HI/c1-5-21-20(22-13-7-14-23(3)28(25,26)6-2)24-15-12-18(16-24)17-8-10-19(27-4)11-9-17;/h8-11,18H,5-7,12-16H2,1-4H3,(H,21,22);1H.
What are the key properties of N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 538.50 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111732138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).