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

C22H39IN4O — CID 111371162

IUPAC2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCN1CCCCC1C)NCc1cccc(COC(C)C)c1.I
InChIInChI=1S/C22H38N4O.HI/c1-18(2)27-17-21-11-7-10-20(15-21)16-25-22(23-4)24-12-8-14-26-13-6-5-9-19(26)3;/h7,10-11,15,18-19H,5-6,8-9,12-14,16-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyIWIOHDFNUDUPFQ-UHFFFAOYSA-N
MW502.49 g/mol
LogP4.16
Rot. Bonds9

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

2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111371162) has the molecular formula C22H39IN4O and a molecular weight of 502.49 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111371162
Molecular FormulaC22H39IN4O
Molecular Weight502.49 g/mol
Exact Mass502.22
IUPAC Name2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCN1CCCCC1C)NCc1cccc(COC(C)C)c1.I
InChIInChI=1S/C22H38N4O.HI/c1-18(2)27-17-21-11-7-10-20(15-21)16-25-22(23-4)24-12-8-14-26-13-6-5-9-19(26)3;/h7,10-11,15,18-19H,5-6,8-9,12-14,16-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyIWIOHDFNUDUPFQ-UHFFFAOYSA-N
XLogP4.16
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111767252
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111249000
1-benzyl-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110952785
2-methyl-N-[3-[[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111370976
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111797049
2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370802
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111371319
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111797054
1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371129
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111200340
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135998
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370522

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111371162) is 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCCN1CCCCC1C)NCc1cccc(COC(C)C)c1.I.
What is the InChIKey of 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is IWIOHDFNUDUPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O.HI/c1-18(2)27-17-21-11-7-10-20(15-21)16-25-22(23-4)24-12-8-14-26-13-6-5-9-19(26)3;/h7,10-11,15,18-19H,5-6,8-9,12-14,16-17H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 502.49 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111371162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).