1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine

C18H26ClN5O2 — CID 111588015

IUPAC1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine
SMILESCCN/C(=N\CCCOCC)NCCc1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C18H26ClN5O2/c1-3-20-18(21-10-6-12-25-4-2)22-11-9-16-23-17(24-26-16)14-7-5-8-15(19)13-14/h5,7-8,13H,3-4,6,9-12H2,1-2H3,(H2,20,21,22)
InChIKeyDYOZAVXPGKXCIE-UHFFFAOYSA-N
MW379.89 g/mol
LogP2.91
Rot. Bonds10

About 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine

1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine (PubChem CID 111588015) has the molecular formula C18H26ClN5O2 and a molecular weight of 379.89 g/mol. Its IUPAC name is 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine
PubChem CID111588015
Molecular FormulaC18H26ClN5O2
Molecular Weight379.89 g/mol
Exact Mass379.18
IUPAC Name1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine
SMILESCCN/C(=N\CCCOCC)NCCc1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C18H26ClN5O2/c1-3-20-18(21-10-6-12-25-4-2)22-11-9-16-23-17(24-26-16)14-7-5-8-15(19)13-14/h5,7-8,13H,3-4,6,9-12H2,1-2H3,(H2,20,21,22)
InChIKeyDYOZAVXPGKXCIE-UHFFFAOYSA-N
XLogP2.91
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-propylguanidine
CID 111588295
1-(3-butoxypropyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine
CID 111612453
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine
CID 111588255
2-butyl-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydroiodide
CID 111588350
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111588232
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethylguanidine
CID 111588095
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-pentylguanidine
CID 111554879
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111612831
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111588222
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-propylguanidine;hydroiodide
CID 111813793
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111588357
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111612616

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine?
The IUPAC name of 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine (CID 111588015) is 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine.
What is the SMILES notation for 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine?
The canonical SMILES for 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine is CCN/C(=N\CCCOCC)NCCc1nc(-c2cccc(Cl)c2)no1.
What is the InChIKey of 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine?
The InChIKey is DYOZAVXPGKXCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN5O2/c1-3-20-18(21-10-6-12-25-4-2)22-11-9-16-23-17(24-26-16)14-7-5-8-15(19)13-14/h5,7-8,13H,3-4,6,9-12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine?
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine has a molecular weight of 379.89 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine is sourced from PubChem (CID 111588015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).