1-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine

C17H23ClN4O2 — CID 109431547

IUPAC1-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCC(O)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClN4O2/c1-4-19-17(21-10-16-22-11(2)12(3)24-16)20-9-15(23)13-5-7-14(18)8-6-13/h5-8,15,23H,4,9-10H2,1-3H3,(H2,19,20,21)
InChIKeyRZIUTZIFORKYDX-UHFFFAOYSA-N
MW350.85 g/mol
LogP2.73
Rot. Bonds6

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

1-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine (PubChem CID 109431547) has the molecular formula C17H23ClN4O2 and a molecular weight of 350.85 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
PubChem CID109431547
Molecular FormulaC17H23ClN4O2
Molecular Weight350.85 g/mol
Exact Mass350.15
IUPAC Name1-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCC(O)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClN4O2/c1-4-19-17(21-10-16-22-11(2)12(3)24-16)20-9-15(23)13-5-7-14(18)8-6-13/h5-8,15,23H,4,9-10H2,1-3H3,(H2,19,20,21)
InChIKeyRZIUTZIFORKYDX-UHFFFAOYSA-N
XLogP2.73
TPSA82.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 52.73
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

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109493710
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 109429776
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(2-hydroxy-3-phenylpropyl)guanidine
CID 109430483
1-[2-(dimethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109429953
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111258351
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109431524
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704166
1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111010574
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)propyl]guanidine
CID 111659715
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111183298
1-[2-(diethylamino)propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109432488
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704165

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine (CID 109431547) is 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1nc(C)c(C)o1)NCC(O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine?
The InChIKey is RZIUTZIFORKYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O2/c1-4-19-17(21-10-16-22-11(2)12(3)24-16)20-9-15(23)13-5-7-14(18)8-6-13/h5-8,15,23H,4,9-10H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine?
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine has a molecular weight of 350.85 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine is sourced from PubChem (CID 109431547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).