1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide

C20H32IN3O3 — CID 111789963

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(C)CCCCC1O)NCCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C20H31N3O3.HI/c1-3-21-19(23-13-20(2)10-5-4-6-18(20)24)22-11-9-15-7-8-16-17(12-15)26-14-25-16;/h7-8,12,18,24H,3-6,9-11,13-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyFXLOWGJZHDHYSX-UHFFFAOYSA-N
MW489.40 g/mol
LogP3.07
Rot. Bonds6

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111789963) has the molecular formula C20H32IN3O3 and a molecular weight of 489.40 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide
PubChem CID111789963
Molecular FormulaC20H32IN3O3
Molecular Weight489.40 g/mol
Exact Mass489.15
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(C)CCCCC1O)NCCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C20H31N3O3.HI/c1-3-21-19(23-13-20(2)10-5-4-6-18(20)24)22-11-9-15-7-8-16-17(12-15)26-14-25-16;/h7-8,12,18,24H,3-6,9-11,13-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyFXLOWGJZHDHYSX-UHFFFAOYSA-N
XLogP3.07
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 53.07
H-Bond Donors ≤ 53
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-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
CID 111831618
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111380131
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111379966
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111380376
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609679
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111379546
2-(1,3-benzodioxol-5-ylmethyl)-1-(2-cyclopropylethyl)-3-ethylguanidine;hydroiodide
CID 111604642
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine
CID 111982071
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642581
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111380739
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine
CID 111226923
2-(1,3-benzodioxol-5-ylmethyl)-1-(2-cyclopropylethyl)-3-ethylguanidine
CID 111604643

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide (CID 111789963) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(C)CCCCC1O)NCCc1ccc2c(c1)OCO2.I.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is FXLOWGJZHDHYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3.HI/c1-3-21-19(23-13-20(2)10-5-4-6-18(20)24)22-11-9-15-7-8-16-17(12-15)26-14-25-16;/h7-8,12,18,24H,3-6,9-11,13-14H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 489.40 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111789963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).