1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide

C17H24IN5O2 — CID 111843594

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cc(C)cn1)NCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C17H23N5O2.HI/c1-13-9-21-22(11-13)7-3-6-19-17(18-2)20-10-14-4-5-15-16(8-14)24-12-23-15;/h4-5,8-9,11H,3,6-7,10,12H2,1-2H3,(H2,18,19,20);1H
InChIKeyMVBUPQKPNQWYKD-UHFFFAOYSA-N
MW457.32 g/mol
LogP2.29
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111843594) has the molecular formula C17H24IN5O2 and a molecular weight of 457.32 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
PubChem CID111843594
Molecular FormulaC17H24IN5O2
Molecular Weight457.32 g/mol
Exact Mass457.10
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cc(C)cn1)NCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C17H23N5O2.HI/c1-13-9-21-22(11-13)7-3-6-19-17(18-2)20-10-14-4-5-15-16(8-14)24-12-23-15;/h4-5,8-9,11H,3,6-7,10,12H2,1-2H3,(H2,18,19,20);1H
InChIKeyMVBUPQKPNQWYKD-UHFFFAOYSA-N
XLogP2.29
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.32
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111381164
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111845431
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111843478
2-methyl-1-[(3-methylphenyl)methyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111900843
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111843675
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111845493
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111249535
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344708
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine
CID 111846093
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111844202
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109406562
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-methylguanidine;hydroiodide
CID 111843337

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide (CID 111843594) is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide is C/N=C(\NCCCn1cc(C)cn1)NCc1ccc2c(c1)OCO2.I.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is MVBUPQKPNQWYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2.HI/c1-13-9-21-22(11-13)7-3-6-19-17(18-2)20-10-14-4-5-15-16(8-14)24-12-23-15;/h4-5,8-9,11H,3,6-7,10,12H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide?
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 457.32 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111843594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).