2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine

C19H27ClN6O2 — CID 111612313

IUPAC2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1nc(-c2ccc(Cl)cc2)no1)NCC(C)N1CCOCC1
InChIInChI=1S/C19H27ClN6O2/c1-3-21-19(22-12-14(2)26-8-10-27-11-9-26)23-13-17-24-18(25-28-17)15-4-6-16(20)7-5-15/h4-7,14H,3,8-13H2,1-2H3,(H2,21,22,23)
InChIKeyBSQNPNTZKBVRKV-UHFFFAOYSA-N
MW406.92 g/mol
LogP2.17
Rot. Bonds7

About 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine

2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine (PubChem CID 111612313) has the molecular formula C19H27ClN6O2 and a molecular weight of 406.92 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine
PubChem CID111612313
Molecular FormulaC19H27ClN6O2
Molecular Weight406.92 g/mol
Exact Mass406.19
IUPAC Name2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1nc(-c2ccc(Cl)cc2)no1)NCC(C)N1CCOCC1
InChIInChI=1S/C19H27ClN6O2/c1-3-21-19(22-12-14(2)26-8-10-27-11-9-26)23-13-17-24-18(25-28-17)15-4-6-16(20)7-5-15/h4-7,14H,3,8-13H2,1-2H3,(H2,21,22,23)
InChIKeyBSQNPNTZKBVRKV-UHFFFAOYSA-N
XLogP2.17
TPSA87.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 52.17
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-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine
CID 111022143
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111791942
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-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111612296
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-prop-2-enylguanidine
CID 111612120
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-pentylguanidine
CID 111612213
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111554889
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine
CID 111621378
1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111022232
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine
CID 111022177
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111612150
1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111022029

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine (CID 111612313) is 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine is CCN/C(=N\Cc1nc(-c2ccc(Cl)cc2)no1)NCC(C)N1CCOCC1.
What is the InChIKey of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine?
The InChIKey is BSQNPNTZKBVRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN6O2/c1-3-21-19(22-12-14(2)26-8-10-27-11-9-26)23-13-17-24-18(25-28-17)15-4-6-16(20)7-5-15/h4-7,14H,3,8-13H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine?
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine has a molecular weight of 406.92 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111612313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).