1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide

C20H28IN3O2 — CID 111217826

IUPAC1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC)NCC(O)c1ccc(C)cc1.I
InChIInChI=1S/C20H27N3O2.HI/c1-4-21-20(22-13-17-7-5-6-8-19(17)25-3)23-14-18(24)16-11-9-15(2)10-12-16;/h5-12,18,24H,4,13-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyNHRKSTXGAPOTLS-UHFFFAOYSA-N
MW469.37 g/mol
LogP3.41
Rot. Bonds7

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

1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111217826) has the molecular formula C20H28IN3O2 and a molecular weight of 469.37 g/mol. Its IUPAC name is 1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111217826
Molecular FormulaC20H28IN3O2
Molecular Weight469.37 g/mol
Exact Mass469.12
IUPAC Name1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC)NCC(O)c1ccc(C)cc1.I
InChIInChI=1S/C20H27N3O2.HI/c1-4-21-20(22-13-17-7-5-6-8-19(17)25-3)23-14-18(24)16-11-9-15(2)10-12-16;/h5-12,18,24H,4,13-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyNHRKSTXGAPOTLS-UHFFFAOYSA-N
XLogP3.41
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111174473
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111266648
1-ethyl-3-(2-hydroxy-3-phenylpropyl)-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216894
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245214
1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111999696
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 109409917
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[(2,3-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 109494937
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111983408
1-ethyl-3-[[2-(methoxymethyl)phenyl]methyl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215389
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111217370
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111757247
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111175116

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111217826) is 1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OC)NCC(O)c1ccc(C)cc1.I.
What is the InChIKey of 1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is NHRKSTXGAPOTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2.HI/c1-4-21-20(22-13-17-7-5-6-8-19(17)25-3)23-14-18(24)16-11-9-15(2)10-12-16;/h5-12,18,24H,4,13-14H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 469.37 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111217826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).