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

C22H24ClN5O3 — CID 111588095

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CCc1nc(-c2cccc(Cl)c2)no1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H24ClN5O3/c1-2-24-22(25-10-8-15-6-7-18-19(12-15)30-14-29-18)26-11-9-20-27-21(28-31-20)16-4-3-5-17(23)13-16/h3-7,12-13H,2,8-11,14H2,1H3,(H2,24,25,26)
InChIKeyHDVXZVVXCRXPMQ-UHFFFAOYSA-N
MW441.92 g/mol
LogP3.46
Rot. Bonds8

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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethylguanidine (PubChem CID 111588095) has the molecular formula C22H24ClN5O3 and a molecular weight of 441.92 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethylguanidine
PubChem CID111588095
Molecular FormulaC22H24ClN5O3
Molecular Weight441.92 g/mol
Exact Mass441.16
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CCc1nc(-c2cccc(Cl)c2)no1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H24ClN5O3/c1-2-24-22(25-10-8-15-6-7-18-19(12-15)30-14-29-18)26-11-9-20-27-21(28-31-20)16-4-3-5-17(23)13-16/h3-7,12-13H,2,8-11,14H2,1H3,(H2,24,25,26)
InChIKeyHDVXZVVXCRXPMQ-UHFFFAOYSA-N
XLogP3.46
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine
CID 111612517
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111588248
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-propylguanidine
CID 111588295
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111612145
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]-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine
CID 111588255
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111588015
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111588232
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111357624
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine
CID 111354784
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111612637
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-(1,3-benzodioxol-5-yl)ethyl]-2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethylguanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethylguanidine (CID 111588095) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethylguanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethylguanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethylguanidine is CCN/C(=N\CCc1nc(-c2cccc(Cl)c2)no1)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethylguanidine?
The InChIKey is HDVXZVVXCRXPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3/c1-2-24-22(25-10-8-15-6-7-18-19(12-15)30-14-29-18)26-11-9-20-27-21(28-31-20)16-4-3-5-17(23)13-16/h3-7,12-13H,2,8-11,14H2,1H3,(H2,24,25,26).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethylguanidine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethylguanidine has a molecular weight of 441.92 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethylguanidine is sourced from PubChem (CID 111588095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).