2-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine

C20H26ClN3O3 — CID 111757142

IUPAC2-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(Cl)cc1)NCC(O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C20H26ClN3O3/c1-4-22-20(23-12-14-5-7-16(21)8-6-14)24-13-19(25)15-9-17(26-2)11-18(10-15)27-3/h5-11,19,25H,4,12-13H2,1-3H3,(H2,22,23,24)
InChIKeyOFLNYNVOKIDCQA-UHFFFAOYSA-N
MW391.90 g/mol
LogP3.15
Rot. Bonds8

About 2-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine

2-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine (PubChem CID 111757142) has the molecular formula C20H26ClN3O3 and a molecular weight of 391.90 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
PubChem CID111757142
Molecular FormulaC20H26ClN3O3
Molecular Weight391.90 g/mol
Exact Mass391.17
IUPAC Name2-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(Cl)cc1)NCC(O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C20H26ClN3O3/c1-4-22-20(23-12-14-5-7-16(21)8-6-14)24-13-19(25)15-9-17(26-2)11-18(10-15)27-3/h5-11,19,25H,4,12-13H2,1-3H3,(H2,22,23,24)
InChIKeyOFLNYNVOKIDCQA-UHFFFAOYSA-N
XLogP3.15
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 53.15
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'}

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Related Compounds

1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111183298
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111757375
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111998953
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111757247
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111757368
4-[[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 109492724
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
CID 111998001
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 109492614
1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111769046
1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111999466
1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420924
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111998246

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine (CID 111757142) is 2-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine is CCN/C(=N\Cc1ccc(Cl)cc1)NCC(O)c1cc(OC)cc(OC)c1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine?
The InChIKey is OFLNYNVOKIDCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O3/c1-4-22-20(23-12-14-5-7-16(21)8-6-14)24-13-19(25)15-9-17(26-2)11-18(10-15)27-3/h5-11,19,25H,4,12-13H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine?
2-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine has a molecular weight of 391.90 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine is sourced from PubChem (CID 111757142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).