1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide

C21H30IN3O3 — CID 110949461

IUPAC1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCCO)c(OC)c1)NC(C)c1ccccc1.I
InChIInChI=1S/C21H29N3O3.HI/c1-4-22-21(24-16(2)18-8-6-5-7-9-18)23-15-17-10-11-19(27-13-12-25)20(14-17)26-3;/h5-11,14,16,25H,4,12-13,15H2,1-3H3,(H2,22,23,24);1H
InChIKeyYURDIKGVYGYKGT-UHFFFAOYSA-N
MW499.39 g/mol
LogP3.50
Rot. Bonds9

About 1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide

1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide (PubChem CID 110949461) has the molecular formula C21H30IN3O3 and a molecular weight of 499.39 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide
PubChem CID110949461
Molecular FormulaC21H30IN3O3
Molecular Weight499.39 g/mol
Exact Mass499.13
IUPAC Name1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCCO)c(OC)c1)NC(C)c1ccccc1.I
InChIInChI=1S/C21H29N3O3.HI/c1-4-22-21(24-16(2)18-8-6-5-7-9-18)23-15-17-10-11-19(27-13-12-25)20(14-17)26-3;/h5-11,14,16,25H,4,12-13,15H2,1-3H3,(H2,22,23,24);1H
InChIKeyYURDIKGVYGYKGT-UHFFFAOYSA-N
XLogP3.50
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 53.50
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-[1-(3,4-dichlorophenyl)ethyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine
CID 111321880
1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide
CID 111366562
1-ethyl-3-(1-phenylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 110949069
1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948405
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide
CID 110999352
2-benzyl-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948673
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000326
1-ethyl-3-(1-phenylethyl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 110949940
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410338
1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111243541
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111202431
1-ethyl-3-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine
CID 111231089

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide (CID 110949461) is 1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OCCO)c(OC)c1)NC(C)c1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide?
The InChIKey is YURDIKGVYGYKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3.HI/c1-4-22-21(24-16(2)18-8-6-5-7-9-18)23-15-17-10-11-19(27-13-12-25)20(14-17)26-3;/h5-11,14,16,25H,4,12-13,15H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide?
1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide has a molecular weight of 499.39 g/mol, XLogP of 3.50, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110949461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).