1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine

C17H26ClN3O2 — CID 111197048

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(O)CCOCC1)NCCc1ccc(Cl)cc1
InChIInChI=1S/C17H26ClN3O2/c1-2-19-16(21-13-17(22)8-11-23-12-9-17)20-10-7-14-3-5-15(18)6-4-14/h3-6,22H,2,7-13H2,1H3,(H2,19,20,21)
InChIKeyYBOJBPMYZJPTDH-UHFFFAOYSA-N
MW339.87 g/mol
LogP1.98
Rot. Bonds6

About 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine

1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine (PubChem CID 111197048) has the molecular formula C17H26ClN3O2 and a molecular weight of 339.87 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine
PubChem CID111197048
Molecular FormulaC17H26ClN3O2
Molecular Weight339.87 g/mol
Exact Mass339.17
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(O)CCOCC1)NCCc1ccc(Cl)cc1
InChIInChI=1S/C17H26ClN3O2/c1-2-19-16(21-13-17(22)8-11-23-12-9-17)20-10-7-14-3-5-15(18)6-4-14/h3-6,22H,2,7-13H2,1H3,(H2,19,20,21)
InChIKeyYBOJBPMYZJPTDH-UHFFFAOYSA-N
XLogP1.98
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 51.98
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

1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
CID 111230242
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]guanidine
CID 111966137
1-butyl-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
CID 111152333
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111783996
1-(3,3-diphenylpropyl)-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
CID 111233800
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111230819
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111829100
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111827584
1-[2-(4-chlorophenyl)sulfanylethyl]-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111786234
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111197280
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111987084
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111214355

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine (CID 111197048) is 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine is CCN/C(=N\CC1(O)CCOCC1)NCCc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine?
The InChIKey is YBOJBPMYZJPTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O2/c1-2-19-16(21-13-17(22)8-11-23-12-9-17)20-10-7-14-3-5-15(18)6-4-14/h3-6,22H,2,7-13H2,1H3,(H2,19,20,21).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine?
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine has a molecular weight of 339.87 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine is sourced from PubChem (CID 111197048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).