1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine

C20H26ClN3O2 — CID 111980891

IUPAC1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1cccc(OC)c1)NC(C)c1ccccc1Cl
InChIInChI=1S/C20H26ClN3O2/c1-4-22-20(24-14(2)17-10-5-6-11-18(17)21)23-13-19(25)15-8-7-9-16(12-15)26-3/h5-12,14,19,25H,4,13H2,1-3H3,(H2,22,23,24)
InChIKeyXSSQIKZTHVGWDJ-UHFFFAOYSA-N
MW375.90 g/mol
LogP3.70
Rot. Bonds7

About 1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine

1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine (PubChem CID 111980891) has the molecular formula C20H26ClN3O2 and a molecular weight of 375.90 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
PubChem CID111980891
Molecular FormulaC20H26ClN3O2
Molecular Weight375.90 g/mol
Exact Mass375.17
IUPAC Name1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1cccc(OC)c1)NC(C)c1ccccc1Cl
InChIInChI=1S/C20H26ClN3O2/c1-4-22-20(24-14(2)17-10-5-6-11-18(17)21)23-13-19(25)15-8-7-9-16(12-15)26-3/h5-12,14,19,25H,4,13H2,1-3H3,(H2,22,23,24)
InChIKeyXSSQIKZTHVGWDJ-UHFFFAOYSA-N
XLogP3.70
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 53.70
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'}

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Related Compounds

2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 111545792
1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
CID 111322218
1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111378326
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-pentylguanidine
CID 111760621
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111378401
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-phenylpropyl)guanidine
CID 111762679
1-[1-(4-chlorophenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111319799
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474662
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111386403
1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111755297
1-cyclopentyl-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111759520
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111766034

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine (CID 111980891) is 1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine is CCN/C(=N\CC(O)c1cccc(OC)c1)NC(C)c1ccccc1Cl.
What is the InChIKey of 1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine?
The InChIKey is XSSQIKZTHVGWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O2/c1-4-22-20(24-14(2)17-10-5-6-11-18(17)21)23-13-19(25)15-8-7-9-16(12-15)26-3/h5-12,14,19,25H,4,13H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine?
1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine has a molecular weight of 375.90 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111980891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).