2-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

C20H35IN4O — CID 111080214

IUPAC2-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCC1CCCN(C(C)(C)C/N=C(\N)Nc2ccc(OC(C)C)cc2)C1.I
InChIInChI=1S/C20H34N4O.HI/c1-15(2)25-18-10-8-17(9-11-18)23-19(21)22-14-20(4,5)24-12-6-7-16(3)13-24;/h8-11,15-16H,6-7,12-14H2,1-5H3,(H3,21,22,23);1H
InChIKeyODLORFRYTALSOS-UHFFFAOYSA-N
MW474.43 g/mol
LogP4.33
Rot. Bonds6

About 2-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

2-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (PubChem CID 111080214) has the molecular formula C20H35IN4O and a molecular weight of 474.43 g/mol. Its IUPAC name is 2-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
PubChem CID111080214
Molecular FormulaC20H35IN4O
Molecular Weight474.43 g/mol
Exact Mass474.19
IUPAC Name2-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCC1CCCN(C(C)(C)C/N=C(\N)Nc2ccc(OC(C)C)cc2)C1.I
InChIInChI=1S/C20H34N4O.HI/c1-15(2)25-18-10-8-17(9-11-18)23-19(21)22-14-20(4,5)24-12-6-7-16(3)13-24;/h8-11,15-16H,6-7,12-14H2,1-5H3,(H3,21,22,23);1H
InChIKeyODLORFRYTALSOS-UHFFFAOYSA-N
XLogP4.33
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-(2-methyl-2-piperidin-1-ylpropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111028845
2-[2-(3-methylpiperidin-1-yl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111056886
2-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-1-(2-methylpropyl)guanidine
CID 111080175
2-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111080170
1-cyclohexyl-2-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111080165
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111065669
2-[3-(azepan-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111029591
2-(3-methylpiperidin-1-yl)-N-(4-propan-2-yloxyphenyl)acetamide
CID 109006515
2-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(4-propan-2-yloxyphenyl)guanidine
CID 111040300
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111599534
2-tert-butyl-1-(4-propan-2-yloxyphenyl)guanidine
CID 55068406
2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111042416

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (CID 111080214) is 2-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is CC1CCCN(C(C)(C)C/N=C(\N)Nc2ccc(OC(C)C)cc2)C1.I.
What is the InChIKey of 2-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The InChIKey is ODLORFRYTALSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O.HI/c1-15(2)25-18-10-8-17(9-11-18)23-19(21)22-14-20(4,5)24-12-6-7-16(3)13-24;/h8-11,15-16H,6-7,12-14H2,1-5H3,(H3,21,22,23);1H.
What are the key properties of 2-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
2-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide has a molecular weight of 474.43 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111080214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).