1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide

C20H35IN4O3S — CID 111967386

IUPAC1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(c1ccc(OC)cc1)N1CCCC1)NCC(C)(C)S(C)(=O)=O.I
InChIInChI=1S/C20H34N4O3S.HI/c1-20(2,28(5,25)26)15-23-19(21-3)22-14-18(24-12-6-7-13-24)16-8-10-17(27-4)11-9-16;/h8-11,18H,6-7,12-15H2,1-5H3,(H2,21,22,23);1H
InChIKeyVFKGAMQTTKNTBK-UHFFFAOYSA-N
MW538.50 g/mol
LogP2.44
Rot. Bonds8

About 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide

1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide (PubChem CID 111967386) has the molecular formula C20H35IN4O3S and a molecular weight of 538.50 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide
PubChem CID111967386
Molecular FormulaC20H35IN4O3S
Molecular Weight538.50 g/mol
Exact Mass538.15
IUPAC Name1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(c1ccc(OC)cc1)N1CCCC1)NCC(C)(C)S(C)(=O)=O.I
InChIInChI=1S/C20H34N4O3S.HI/c1-20(2,28(5,25)26)15-23-19(21-3)22-14-18(24-12-6-7-13-24)16-8-10-17(27-4)11-9-16;/h8-11,18H,6-7,12-15H2,1-5H3,(H2,21,22,23);1H
InChIKeyVFKGAMQTTKNTBK-UHFFFAOYSA-N
XLogP2.44
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.50
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 111967387
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 111967421
1-(2-tert-butylsulfonylethyl)-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111573785
1-(2-methoxy-3,3-dimethylbutyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111710093
1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111308914
N-[2-[[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111309004
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111291855
N-[2-[[N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111291685
N-[2-[[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111308827
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111292031
3-[[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111308867
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949295

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide (CID 111967386) is 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide is C/N=C(/NCC(c1ccc(OC)cc1)N1CCCC1)NCC(C)(C)S(C)(=O)=O.I.
What is the InChIKey of 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide?
The InChIKey is VFKGAMQTTKNTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3S.HI/c1-20(2,28(5,25)26)15-23-19(21-3)22-14-18(24-12-6-7-13-24)16-8-10-17(27-4)11-9-16;/h8-11,18H,6-7,12-15H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide?
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide has a molecular weight of 538.50 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111967386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).