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

C23H35IN4O2S — CID 109387824

IUPAC1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)(C)c1cccs1)NC1CCN(c2cc(OC)cc(OC)c2)CC1.I
InChIInChI=1S/C23H34N4O2S.HI/c1-23(2,21-7-6-12-30-21)16-25-22(24-3)26-17-8-10-27(11-9-17)18-13-19(28-4)15-20(14-18)29-5;/h6-7,12-15,17H,8-11,16H2,1-5H3,(H2,24,25,26);1H
InChIKeyJFXIMGQUODOZNW-UHFFFAOYSA-N
MW558.53 g/mol
LogP4.49
Rot. Bonds7

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

1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 109387824) has the molecular formula C23H35IN4O2S and a molecular weight of 558.53 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID109387824
Molecular FormulaC23H35IN4O2S
Molecular Weight558.53 g/mol
Exact Mass558.15
IUPAC Name1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)(C)c1cccs1)NC1CCN(c2cc(OC)cc(OC)c2)CC1.I
InChIInChI=1S/C23H34N4O2S.HI/c1-23(2,21-7-6-12-30-21)16-25-22(24-3)26-17-8-10-27(11-9-17)18-13-19(28-4)15-20(14-18)29-5;/h6-7,12-15,17H,8-11,16H2,1-5H3,(H2,24,25,26);1H
InChIKeyJFXIMGQUODOZNW-UHFFFAOYSA-N
XLogP4.49
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.53
LogP ≤ 54.49
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-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide
CID 109387238
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 109387548
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111924739
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-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109388636
2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111581595
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide
CID 109388046
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111925024
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111924552
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 109387710
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-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109388667

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 109387824) is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide is C/N=C(\NCC(C)(C)c1cccs1)NC1CCN(c2cc(OC)cc(OC)c2)CC1.I.
What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is JFXIMGQUODOZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2S.HI/c1-23(2,21-7-6-12-30-21)16-25-22(24-3)26-17-8-10-27(11-9-17)18-13-19(28-4)15-20(14-18)29-5;/h6-7,12-15,17H,8-11,16H2,1-5H3,(H2,24,25,26);1H.
What are the key properties of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 558.53 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109387824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).