2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide

C19H32IN3O3 — CID 111714552

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCC(CCO)CC(C)C.I
InChIInChI=1S/C19H31N3O3.HI/c1-4-20-19(22-12-16(7-8-23)9-14(2)3)21-11-15-5-6-17-18(10-15)25-13-24-17;/h5-6,10,14,16,23H,4,7-9,11-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyFAUBOAHFRQLSGN-UHFFFAOYSA-N
MW477.39 g/mol
LogP3.13
Rot. Bonds9

About 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide

2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide (PubChem CID 111714552) has the molecular formula C19H32IN3O3 and a molecular weight of 477.39 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
PubChem CID111714552
Molecular FormulaC19H32IN3O3
Molecular Weight477.39 g/mol
Exact Mass477.15
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCC(CCO)CC(C)C.I
InChIInChI=1S/C19H31N3O3.HI/c1-4-20-19(22-12-16(7-8-23)9-14(2)3)21-11-15-5-6-17-18(10-15)25-13-24-17;/h5-6,10,14,16,23H,4,7-9,11-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyFAUBOAHFRQLSGN-UHFFFAOYSA-N
XLogP3.13
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 53.13
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-ethyl-2-[(4-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111714749
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715710
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111714656
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111715494
methyl 3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-2-methylpropanoate
CID 111844423
2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111715620
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine
CID 111226923
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111844642
1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111714623
1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine
CID 116511200
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111714682
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine
CID 111997701

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide (CID 111714552) is 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc2c(c1)OCO2)NCC(CCO)CC(C)C.I.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide?
The InChIKey is FAUBOAHFRQLSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3.HI/c1-4-20-19(22-12-16(7-8-23)9-14(2)3)21-11-15-5-6-17-18(10-15)25-13-24-17;/h5-6,10,14,16,23H,4,7-9,11-13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide?
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide has a molecular weight of 477.39 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide is sourced from PubChem (CID 111714552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).