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

C18H29IN4O2 — CID 111844202

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN1CCC(C)CC1)NCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C18H28N4O2.HI/c1-14-5-8-22(9-6-14)10-7-20-18(19-2)21-12-15-3-4-16-17(11-15)24-13-23-16;/h3-4,11,14H,5-10,12-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyASOWTMZSNDSFKJ-UHFFFAOYSA-N
MW460.36 g/mol
LogP2.43
Rot. Bonds5

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

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111844202) has the molecular formula C18H29IN4O2 and a molecular weight of 460.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
PubChem CID111844202
Molecular FormulaC18H29IN4O2
Molecular Weight460.36 g/mol
Exact Mass460.13
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN1CCC(C)CC1)NCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C18H28N4O2.HI/c1-14-5-8-22(9-6-14)10-7-20-18(19-2)21-12-15-3-4-16-17(11-15)24-13-23-16;/h3-4,11,14H,5-10,12-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyASOWTMZSNDSFKJ-UHFFFAOYSA-N
XLogP2.43
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methylguanidine
CID 111845557
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111845689
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111274551
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344708
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-methylguanidine;hydroiodide
CID 111843337
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119131385
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111380867
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111381072
2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940994
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine
CID 111250263
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine
CID 111846163
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111380544

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide (CID 111844202) is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCN1CCC(C)CC1)NCc1ccc2c(c1)OCO2.I.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is ASOWTMZSNDSFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2.HI/c1-14-5-8-22(9-6-14)10-7-20-18(19-2)21-12-15-3-4-16-17(11-15)24-13-23-16;/h3-4,11,14H,5-10,12-13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 460.36 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111844202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).