1-[2-(2-chlorophenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide

C21H29ClIN3O3 — CID 111999070

IUPAC1-[2-(2-chlorophenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1cc(OC)ccc1OC)NCCc1ccccc1Cl.I
InChIInChI=1S/C21H28ClN3O3.HI/c1-4-23-21(24-12-11-15-7-5-6-8-18(15)22)25-14-19(26)17-13-16(27-2)9-10-20(17)28-3;/h5-10,13,19,26H,4,11-12,14H2,1-3H3,(H2,23,24,25);1H
InChIKeyYJYSAXPIWOELTP-UHFFFAOYSA-N
MW533.84 g/mol
LogP3.81
Rot. Bonds9

About 1-[2-(2-chlorophenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide

1-[2-(2-chlorophenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111999070) has the molecular formula C21H29ClIN3O3 and a molecular weight of 533.84 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
PubChem CID111999070
Molecular FormulaC21H29ClIN3O3
Molecular Weight533.84 g/mol
Exact Mass533.09
IUPAC Name1-[2-(2-chlorophenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1cc(OC)ccc1OC)NCCc1ccccc1Cl.I
InChIInChI=1S/C21H28ClN3O3.HI/c1-4-23-21(24-12-11-15-7-5-6-8-18(15)22)25-14-19(26)17-13-16(27-2)9-10-20(17)28-3;/h5-10,13,19,26H,4,11-12,14H2,1-3H3,(H2,23,24,25);1H
InChIKeyYJYSAXPIWOELTP-UHFFFAOYSA-N
XLogP3.81
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.84
LogP ≤ 53.81
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

2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111388931
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111226828
1-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111149521
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111755224
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111757289
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111988238
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111766034
1-(3-butoxypropyl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111239697
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111986712
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401416
1-[3-(cyclopropylmethoxy)propyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111391794
1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111378326

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide (CID 111999070) is 1-[2-(2-chlorophenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-chlorophenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-chlorophenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(O)c1cc(OC)ccc1OC)NCCc1ccccc1Cl.I.
What is the InChIKey of 1-[2-(2-chlorophenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is YJYSAXPIWOELTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O3.HI/c1-4-23-21(24-12-11-15-7-5-6-8-18(15)22)25-14-19(26)17-13-16(27-2)9-10-20(17)28-3;/h5-10,13,19,26H,4,11-12,14H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(2-chlorophenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide?
1-[2-(2-chlorophenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 533.84 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111999070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).