1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C16H26IN3O3 — CID 111792200

IUPAC1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)ccc1O)NCC1CCCO1.I
InChIInChI=1S/C16H25N3O3.HI/c1-3-17-16(19-11-14-5-4-8-22-14)18-10-12-9-13(21-2)6-7-15(12)20;/h6-7,9,14,20H,3-5,8,10-11H2,1-2H3,(H2,17,18,19);1H
InChIKeyLSDUNXCTQHFIOC-UHFFFAOYSA-N
MW435.31 g/mol
LogP2.25
Rot. Bonds6

About 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111792200) has the molecular formula C16H26IN3O3 and a molecular weight of 435.31 g/mol. Its IUPAC name is 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111792200
Molecular FormulaC16H26IN3O3
Molecular Weight435.31 g/mol
Exact Mass435.10
IUPAC Name1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)ccc1O)NCC1CCCO1.I
InChIInChI=1S/C16H25N3O3.HI/c1-3-17-16(19-11-14-5-4-8-22-14)18-10-12-9-13(21-2)6-7-15(12)20;/h6-7,9,14,20H,3-5,8,10-11H2,1-2H3,(H2,17,18,19);1H
InChIKeyLSDUNXCTQHFIOC-UHFFFAOYSA-N
XLogP2.25
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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-cyclopentyl-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111790874
1-ethyl-2-[(2-methylphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137534
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111794004
1-ethyl-3-(oxolan-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111139406
1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139530
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139972
2-benzyl-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 110953498
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136430
1-ethyl-3-hexyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111792704
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137005
1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137954
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111878298

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111792200) is 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cc(OC)ccc1O)NCC1CCCO1.I.
What is the InChIKey of 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is LSDUNXCTQHFIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3.HI/c1-3-17-16(19-11-14-5-4-8-22-14)18-10-12-9-13(21-2)6-7-15(12)20;/h6-7,9,14,20H,3-5,8,10-11H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 435.31 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111792200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).