1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine

C22H29N3O4 — CID 111380626

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine
SMILESCCN/C(=N\CC(O)COc1cccc(C)c1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H29N3O4/c1-3-23-22(24-10-9-17-7-8-20-21(12-17)29-15-28-20)25-13-18(26)14-27-19-6-4-5-16(2)11-19/h4-8,11-12,18,26H,3,9-10,13-15H2,1-2H3,(H2,23,24,25)
InChIKeyULQSTVODEQHTMS-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.26
Rot. Bonds9

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine (PubChem CID 111380626) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine
PubChem CID111380626
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine
SMILESCCN/C(=N\CC(O)COc1cccc(C)c1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H29N3O4/c1-3-23-22(24-10-9-17-7-8-20-21(12-17)29-15-28-20)25-13-18(26)14-27-19-6-4-5-16(2)11-19/h4-8,11-12,18,26H,3,9-10,13-15H2,1-2H3,(H2,23,24,25)
InChIKeyULQSTVODEQHTMS-UHFFFAOYSA-N
XLogP2.26
TPSA84.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111767557
1-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402065
1-tert-butyl-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 110964634
1-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111406349
2-[3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111767551
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111379793
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111379553
N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111379965
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide
CID 111985760
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111380429
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712150
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111379966

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine (CID 111380626) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine is CCN/C(=N\CC(O)COc1cccc(C)c1)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine?
The InChIKey is ULQSTVODEQHTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-3-23-22(24-10-9-17-7-8-20-21(12-17)29-15-28-20)25-13-18(26)14-27-19-6-4-5-16(2)11-19/h4-8,11-12,18,26H,3,9-10,13-15H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine has a molecular weight of 399.49 g/mol, XLogP of 2.26, 9 rotatable bonds, 3 hydrogen bond donors, and 5 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-3-(3-methylphenoxy)propyl]guanidine is sourced from PubChem (CID 111380626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).