1-ethyl-3-[2-hydroxy-3-(2-methylpropoxy)propyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide

C18H32IN3O3 — CID 111249504

IUPAC1-ethyl-3-[2-hydroxy-3-(2-methylpropoxy)propyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCC(O)COCC(C)C.I
InChIInChI=1S/C18H31N3O3.HI/c1-5-19-18(21-11-16(22)13-24-12-14(2)3)20-10-15-7-6-8-17(9-15)23-4;/h6-9,14,16,22H,5,10-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyOELSAQYGBACIBC-UHFFFAOYSA-N
MW465.38 g/mol
LogP2.40
Rot. Bonds10

About 1-ethyl-3-[2-hydroxy-3-(2-methylpropoxy)propyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-hydroxy-3-(2-methylpropoxy)propyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111249504) has the molecular formula C18H32IN3O3 and a molecular weight of 465.38 g/mol. Its IUPAC name is 1-ethyl-3-[2-hydroxy-3-(2-methylpropoxy)propyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-hydroxy-3-(2-methylpropoxy)propyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111249504
Molecular FormulaC18H32IN3O3
Molecular Weight465.38 g/mol
Exact Mass465.15
IUPAC Name1-ethyl-3-[2-hydroxy-3-(2-methylpropoxy)propyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCC(O)COCC(C)C.I
InChIInChI=1S/C18H31N3O3.HI/c1-5-19-18(21-11-16(22)13-24-12-14(2)3)20-10-15-7-6-8-17(9-15)23-4;/h6-9,14,16,22H,5,10-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyOELSAQYGBACIBC-UHFFFAOYSA-N
XLogP2.40
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 52.40
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-[(3-methoxyphenyl)methyl]-3-(2-methylpropyl)guanidine
CID 111180513
1-ethyl-2,3-bis[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249108
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-propylguanidine
CID 111225399
1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111755297
1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111999466
1-(2-ethoxyethyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 75420924
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111250808
N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111249191
1-ethyl-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111251300
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249591
1-ethyl-3-[(3-methoxyphenyl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111250322
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111251362

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-hydroxy-3-(2-methylpropoxy)propyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-hydroxy-3-(2-methylpropoxy)propyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111249504) is 1-ethyl-3-[2-hydroxy-3-(2-methylpropoxy)propyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-hydroxy-3-(2-methylpropoxy)propyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-hydroxy-3-(2-methylpropoxy)propyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1)NCC(O)COCC(C)C.I.
What is the InChIKey of 1-ethyl-3-[2-hydroxy-3-(2-methylpropoxy)propyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is OELSAQYGBACIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3.HI/c1-5-19-18(21-11-16(22)13-24-12-14(2)3)20-10-15-7-6-8-17(9-15)23-4;/h6-9,14,16,22H,5,10-13H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[2-hydroxy-3-(2-methylpropoxy)propyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-hydroxy-3-(2-methylpropoxy)propyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 465.38 g/mol, XLogP of 2.40, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-hydroxy-3-(2-methylpropoxy)propyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111249504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).