1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine

C22H26ClN5O2 — CID 109411003

IUPAC1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
SMILESCCN/C(=N\CC(CO)c1ccccc1)NCCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C22H26ClN5O2/c1-2-24-22(26-14-18(15-29)16-6-4-3-5-7-16)25-13-12-20-27-21(28-30-20)17-8-10-19(23)11-9-17/h3-11,18,29H,2,12-15H2,1H3,(H2,24,25,26)
InChIKeyWXEGQAKQOPSMND-UHFFFAOYSA-N
MW427.94 g/mol
LogP3.26
Rot. Bonds9

About 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine

1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine (PubChem CID 109411003) has the molecular formula C22H26ClN5O2 and a molecular weight of 427.94 g/mol. Its IUPAC name is 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
PubChem CID109411003
Molecular FormulaC22H26ClN5O2
Molecular Weight427.94 g/mol
Exact Mass427.18
IUPAC Name1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
SMILESCCN/C(=N\CC(CO)c1ccccc1)NCCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C22H26ClN5O2/c1-2-24-22(26-14-18(15-29)16-6-4-3-5-7-16)25-13-12-20-27-21(28-30-20)17-8-10-19(23)11-9-17/h3-11,18,29H,2,12-15H2,1H3,(H2,24,25,26)
InChIKeyWXEGQAKQOPSMND-UHFFFAOYSA-N
XLogP3.26
TPSA95.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-benzyl-1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethylguanidine
CID 111554815
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109411062
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111554753
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-pentylguanidine
CID 111554879
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111555018
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111554982
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111612328
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111612105
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-pentylguanidine
CID 111612213
1-benzyl-3-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111554882
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-quinolin-8-ylethyl)guanidine
CID 109408458
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-phenylpropyl)guanidine
CID 109410705

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine?
The IUPAC name of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine (CID 109411003) is 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine.
What is the SMILES notation for 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine?
The canonical SMILES for 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine is CCN/C(=N\CC(CO)c1ccccc1)NCCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine?
The InChIKey is WXEGQAKQOPSMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O2/c1-2-24-22(26-14-18(15-29)16-6-4-3-5-7-16)25-13-12-20-27-21(28-30-20)17-8-10-19(23)11-9-17/h3-11,18,29H,2,12-15H2,1H3,(H2,24,25,26).
What are the key properties of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine?
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine has a molecular weight of 427.94 g/mol, XLogP of 3.26, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine is sourced from PubChem (CID 109411003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).