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

C20H20ClN5O3 — CID 111612517

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCc1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C20H20ClN5O3/c1-2-22-20(23-10-13-6-7-16-17(8-13)28-12-27-16)24-11-18-25-19(26-29-18)14-4-3-5-15(21)9-14/h3-9H,2,10-12H2,1H3,(H2,22,23,24)
InChIKeyQWCJMHBCMBNNMG-UHFFFAOYSA-N
MW413.87 g/mol
LogP3.37
Rot. Bonds6

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

2-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine (PubChem CID 111612517) has the molecular formula C20H20ClN5O3 and a molecular weight of 413.87 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine
PubChem CID111612517
Molecular FormulaC20H20ClN5O3
Molecular Weight413.87 g/mol
Exact Mass413.13
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCc1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C20H20ClN5O3/c1-2-22-20(23-10-13-6-7-16-17(8-13)28-12-27-16)24-11-18-25-19(26-29-18)14-4-3-5-15(21)9-14/h3-9H,2,10-12H2,1H3,(H2,22,23,24)
InChIKeyQWCJMHBCMBNNMG-UHFFFAOYSA-N
XLogP3.37
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 53.37
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

1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111612637
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine
CID 111612799
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-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111612408
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-(1,3-benzodioxol-5-yl)ethyl]-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111612145
1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine
CID 111612291
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-cyclopentyl-3-ethylguanidine
CID 111790966
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111612831
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-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111588232
4-[[[[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111612185

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine (CID 111612517) is 2-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine is CCN/C(=N\Cc1ccc2c(c1)OCO2)NCc1nc(-c2cccc(Cl)c2)no1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine?
The InChIKey is QWCJMHBCMBNNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3/c1-2-22-20(23-10-13-6-7-16-17(8-13)28-12-27-16)24-11-18-25-19(26-29-18)14-4-3-5-15(21)9-14/h3-9H,2,10-12H2,1H3,(H2,22,23,24).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine?
2-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine has a molecular weight of 413.87 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine is sourced from PubChem (CID 111612517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).