2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide

C20H35IN4O3 — CID 111318399

IUPAC2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)c(OC)c1OC)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C20H34N4O3.HI/c1-14(2)24-11-9-16(10-12-24)23-20(21-3)22-13-15-7-8-17(25-4)19(27-6)18(15)26-5;/h7-8,14,16H,9-13H2,1-6H3,(H2,21,22,23);1H
InChIKeyILALQZCYPYLQNI-UHFFFAOYSA-N
MW506.43 g/mol
LogP2.87
Rot. Bonds7

About 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide

2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111318399) has the molecular formula C20H35IN4O3 and a molecular weight of 506.43 g/mol. Its IUPAC name is 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111318399
Molecular FormulaC20H35IN4O3
Molecular Weight506.43 g/mol
Exact Mass506.18
IUPAC Name2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)c(OC)c1OC)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C20H34N4O3.HI/c1-14(2)24-11-9-16(10-12-24)23-20(21-3)22-13-15-7-8-17(25-4)19(27-6)18(15)26-5;/h7-8,14,16H,9-13H2,1-6H3,(H2,21,22,23);1H
InChIKeyILALQZCYPYLQNI-UHFFFAOYSA-N
XLogP2.87
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 52.87
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-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111316253
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318410
1-[(2-cyclobutyloxyphenyl)methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111795682
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111921012
2-methyl-1-[(2-phenoxyphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111319142
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318540
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 109439072
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111755326
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111755327
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316482
1-ethyl-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317343
2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111317305

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111318399) is 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(OC)c(OC)c1OC)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is ILALQZCYPYLQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3.HI/c1-14(2)24-11-9-16(10-12-24)23-20(21-3)22-13-15-7-8-17(25-4)19(27-6)18(15)26-5;/h7-8,14,16H,9-13H2,1-6H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 506.43 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111318399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).