1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide

C20H35IN4O2 — CID 111925024

IUPAC1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCC(C)(C)C)NC1CCN(c2cc(OC)cc(OC)c2)C1.I
InChIInChI=1S/C20H34N4O2.HI/c1-20(2,3)8-9-22-19(21-4)23-15-7-10-24(14-15)16-11-17(25-5)13-18(12-16)26-6;/h11-13,15H,7-10,14H2,1-6H3,(H2,21,22,23);1H
InChIKeyZINLTVIMYYUUKZ-UHFFFAOYSA-N
MW490.43 g/mol
LogP3.50
Rot. Bonds6

About 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide

1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide (PubChem CID 111925024) has the molecular formula C20H35IN4O2 and a molecular weight of 490.43 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
PubChem CID111925024
Molecular FormulaC20H35IN4O2
Molecular Weight490.43 g/mol
Exact Mass490.18
IUPAC Name1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCC(C)(C)C)NC1CCN(c2cc(OC)cc(OC)c2)C1.I
InChIInChI=1S/C20H34N4O2.HI/c1-20(2,3)8-9-22-19(21-4)23-15-7-10-24(14-15)16-11-17(25-5)13-18(12-16)26-6;/h11-13,15H,7-10,14H2,1-6H3,(H2,21,22,23);1H
InChIKeyZINLTVIMYYUUKZ-UHFFFAOYSA-N
XLogP3.50
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(3,3-dimethylbutyl)-2-methylguanidine
CID 111925025
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111924552
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111925034
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111925035
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 109387548
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 111924774
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111924728
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 111925665
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111925387
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111925636
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-(2-methoxyethyl)-2-methylguanidine
CID 109387065
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111925215

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide (CID 111925024) is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide is C/N=C(\NCCC(C)(C)C)NC1CCN(c2cc(OC)cc(OC)c2)C1.I.
What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide?
The InChIKey is ZINLTVIMYYUUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2.HI/c1-20(2,3)8-9-22-19(21-4)23-15-7-10-24(14-15)16-11-17(25-5)13-18(12-16)26-6;/h11-13,15H,7-10,14H2,1-6H3,(H2,21,22,23);1H.
What are the key properties of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide?
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide has a molecular weight of 490.43 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111925024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).