1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide

C17H30IN3O3 — CID 109491751

IUPAC1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1cccc(OC(C)C)c1)NCCOC.I
InChIInChI=1S/C17H29N3O3.HI/c1-5-18-17(19-9-10-22-4)20-12-16(21)14-7-6-8-15(11-14)23-13(2)3;/h6-8,11,13,16,21H,5,9-10,12H2,1-4H3,(H2,18,19,20);1H
InChIKeyVSWVZXVWBPJSHZ-UHFFFAOYSA-N
MW451.35 g/mol
LogP2.33
Rot. Bonds9

About 1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide

1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide (PubChem CID 109491751) has the molecular formula C17H30IN3O3 and a molecular weight of 451.35 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide
PubChem CID109491751
Molecular FormulaC17H30IN3O3
Molecular Weight451.35 g/mol
Exact Mass451.13
IUPAC Name1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1cccc(OC(C)C)c1)NCCOC.I
InChIInChI=1S/C17H29N3O3.HI/c1-5-18-17(19-9-10-22-4)20-12-16(21)14-7-6-8-15(11-14)23-13(2)3;/h6-8,11,13,16,21H,5,9-10,12H2,1-4H3,(H2,18,19,20);1H
InChIKeyVSWVZXVWBPJSHZ-UHFFFAOYSA-N
XLogP2.33
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 109491633
1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
CID 109491190
1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine
CID 109491507
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491423
1-[4-(diethylamino)butyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
CID 109491995
N-[4-[2-[[N-ethyl-N'-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 109492004
1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 109491262
1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
CID 109491384
1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 109491160
1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 109491191
1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491346
1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 109492032

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide (CID 109491751) is 1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide is CCN/C(=N\CC(O)c1cccc(OC(C)C)c1)NCCOC.I.
What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide?
The InChIKey is VSWVZXVWBPJSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3.HI/c1-5-18-17(19-9-10-22-4)20-12-16(21)14-7-6-8-15(11-14)23-13(2)3;/h6-8,11,13,16,21H,5,9-10,12H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide?
1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide has a molecular weight of 451.35 g/mol, XLogP of 2.33, 9 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-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 109491751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).