2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

C16H33IN4O — CID 111831470

IUPAC2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCN1CCCCC1C)NCC1(C)COC1.I
InChIInChI=1S/C16H32N4O.HI/c1-14-7-4-5-9-20(14)10-6-8-18-15(17-3)19-11-16(2)12-21-13-16;/h14H,4-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyHLISGDWSXAYGLB-UHFFFAOYSA-N
MW424.37 g/mol
LogP2.07
Rot. Bonds6

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

2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111831470) has the molecular formula C16H33IN4O and a molecular weight of 424.37 g/mol. Its IUPAC name is 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111831470
Molecular FormulaC16H33IN4O
Molecular Weight424.37 g/mol
Exact Mass424.17
IUPAC Name2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCN1CCCCC1C)NCC1(C)COC1.I
InChIInChI=1S/C16H32N4O.HI/c1-14-7-4-5-9-20(14)10-6-8-18-15(17-3)19-11-16(2)12-21-13-16;/h14H,4-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyHLISGDWSXAYGLB-UHFFFAOYSA-N
XLogP2.07
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 52.07
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-[4-(2-methylpiperidin-1-yl)butyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370522
1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111786178
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111032973
2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111831790
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111032974
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111370100
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(3-methylsulfanylpropyl)guanidine
CID 111786167
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111497839
1-(5-methoxypentyl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370196
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111370280
2-methyl-1-(2-methylcyclopropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370782
1-(2-tert-butylsulfonylethyl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111573778

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (CID 111831470) is 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is C/N=C(/NCCCN1CCCCC1C)NCC1(C)COC1.I.
What is the InChIKey of 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is HLISGDWSXAYGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O.HI/c1-14-7-4-5-9-20(14)10-6-8-18-15(17-3)19-11-16(2)12-21-13-16;/h14H,4-13H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 424.37 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111831470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).