1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide

C20H35IN4O2 — CID 109387548

IUPAC1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(C)C)NC1CCN(c2cc(OC)cc(OC)c2)CC1.I
InChIInChI=1S/C20H34N4O2.HI/c1-15(2)6-9-22-20(21-3)23-16-7-10-24(11-8-16)17-12-18(25-4)14-19(13-17)26-5;/h12-16H,6-11H2,1-5H3,(H2,21,22,23);1H
InChIKeyHNRIHJVBQDYVQG-UHFFFAOYSA-N
MW490.43 g/mol
LogP3.50
Rot. Bonds7

About 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide

1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 109387548) has the molecular formula C20H35IN4O2 and a molecular weight of 490.43 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
PubChem CID109387548
Molecular FormulaC20H35IN4O2
Molecular Weight490.43 g/mol
Exact Mass490.18
IUPAC Name1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(C)C)NC1CCN(c2cc(OC)cc(OC)c2)CC1.I
InChIInChI=1S/C20H34N4O2.HI/c1-15(2)6-9-22-20(21-3)23-16-7-10-24(11-8-16)17-12-18(25-4)14-19(13-17)26-5;/h12-16H,6-11H2,1-5H3,(H2,21,22,23);1H
InChIKeyHNRIHJVBQDYVQG-UHFFFAOYSA-N
XLogP3.50
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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)piperidin-4-yl]-3-(2-methoxyethyl)-2-methylguanidine
CID 109387065
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine
CID 109387057
1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 109387324
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 109387870
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111924552
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 109388704
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111925024
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 109387706
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(4-methylpentyl)guanidine;hydroiodide
CID 109387308
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(3,3-dimethylbutyl)-2-methylguanidine
CID 111925025
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109388636
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide
CID 109388046

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide (CID 109387548) is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide is C/N=C(\NCCC(C)C)NC1CCN(c2cc(OC)cc(OC)c2)CC1.I.
What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is HNRIHJVBQDYVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2.HI/c1-15(2)6-9-22-20(21-3)23-16-7-10-24(11-8-16)17-12-18(25-4)14-19(13-17)26-5;/h12-16H,6-11H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 490.43 g/mol, XLogP of 3.50, 7 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)piperidin-4-yl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 109387548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).