2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine

C18H22Cl2N4O2 — CID 109492792

IUPAC2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine
SMILESCCN/C(=N\CC(O)c1cc(Cl)cc(Cl)c1)NCCOc1cccnc1
InChIInChI=1S/C18H22Cl2N4O2/c1-2-22-18(23-6-7-26-16-4-3-5-21-11-16)24-12-17(25)13-8-14(19)10-15(20)9-13/h3-5,8-11,17,25H,2,6-7,12H2,1H3,(H2,22,23,24)
InChIKeyNHMDZNYMPBCTLA-UHFFFAOYSA-N
MW397.31 g/mol
LogP3.06
Rot. Bonds8

About 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine

2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine (PubChem CID 109492792) has the molecular formula C18H22Cl2N4O2 and a molecular weight of 397.31 g/mol. Its IUPAC name is 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine.

Molecular Properties

Compound Name2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine
PubChem CID109492792
Molecular FormulaC18H22Cl2N4O2
Molecular Weight397.31 g/mol
Exact Mass396.11
IUPAC Name2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine
SMILESCCN/C(=N\CC(O)c1cc(Cl)cc(Cl)c1)NCCOc1cccnc1
InChIInChI=1S/C18H22Cl2N4O2/c1-2-22-18(23-6-7-26-16-4-3-5-21-11-16)24-12-17(25)13-8-14(19)10-15(20)9-13/h3-5,8-11,17,25H,2,6-7,12H2,1H3,(H2,22,23,24)
InChIKeyNHMDZNYMPBCTLA-UHFFFAOYSA-N
XLogP3.06
TPSA78.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005756
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109492399
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine;hydroiodide
CID 109492306
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111836192
1-ethyl-3-(2-phenoxyethyl)-2-(2-pyridin-3-ylethyl)guanidine
CID 111006609
1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111840133
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111837842
1-(2-tert-butylsulfinylethyl)-2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 109492368
1-ethyl-2-(2-morpholin-4-ylethyl)-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111835729
1-ethyl-3-propan-2-yl-2-(2-pyridin-3-yloxyethyl)guanidine
CID 111834611
3-[[N'-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide
CID 109492351
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 109492554

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine?
The IUPAC name of 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine (CID 109492792) is 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine.
What is the SMILES notation for 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine?
The canonical SMILES for 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine is CCN/C(=N\CC(O)c1cc(Cl)cc(Cl)c1)NCCOc1cccnc1.
What is the InChIKey of 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine?
The InChIKey is NHMDZNYMPBCTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N4O2/c1-2-22-18(23-6-7-26-16-4-3-5-21-11-16)24-12-17(25)13-8-14(19)10-15(20)9-13/h3-5,8-11,17,25H,2,6-7,12H2,1H3,(H2,22,23,24).
What are the key properties of 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine?
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine has a molecular weight of 397.31 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine is sourced from PubChem (CID 109492792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).