1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine

C22H26ClN5O3 — CID 109461074

IUPAC1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
SMILESC/N=C(\NCCc1nc(-c2ccc(Cl)cc2)no1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C22H26ClN5O3/c1-24-22(26-18-5-3-6-19(15-18)30-14-4-13-29-2)25-12-11-20-27-21(28-31-20)16-7-9-17(23)10-8-16/h3,5-10,15H,4,11-14H2,1-2H3,(H2,24,25,26)
InChIKeyVGFWKDGLJVFUBA-UHFFFAOYSA-N
MW443.94 g/mol
LogP4.04
Rot. Bonds10

About 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine

1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine (PubChem CID 109461074) has the molecular formula C22H26ClN5O3 and a molecular weight of 443.94 g/mol. Its IUPAC name is 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
PubChem CID109461074
Molecular FormulaC22H26ClN5O3
Molecular Weight443.94 g/mol
Exact Mass443.17
IUPAC Name1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
SMILESC/N=C(\NCCc1nc(-c2ccc(Cl)cc2)no1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C22H26ClN5O3/c1-24-22(26-18-5-3-6-19(15-18)30-14-4-13-29-2)25-12-11-20-27-21(28-31-20)16-7-9-17(23)10-8-16/h3,5-10,15H,4,11-14H2,1-2H3,(H2,24,25,26)
InChIKeyVGFWKDGLJVFUBA-UHFFFAOYSA-N
XLogP4.04
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461043
1-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109462310
1-[3-(4-methoxyphenoxy)propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109462158
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 109461462
1-[(3-chlorophenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109460424
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111555037
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 109460371
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 109460785
4-methoxy-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109461855
1-[3-(3-methoxypropoxy)phenyl]-2,3-dimethylguanidine
CID 109462402
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 109462333
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-thiophen-3-ylethyl)guanidine;hydroiodide
CID 109460661

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine?
The IUPAC name of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine (CID 109461074) is 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine?
The canonical SMILES for 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine is C/N=C(\NCCc1nc(-c2ccc(Cl)cc2)no1)Nc1cccc(OCCCOC)c1.
What is the InChIKey of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine?
The InChIKey is VGFWKDGLJVFUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3/c1-24-22(26-18-5-3-6-19(15-18)30-14-4-13-29-2)25-12-11-20-27-21(28-31-20)16-7-9-17(23)10-8-16/h3,5-10,15H,4,11-14H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine?
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine has a molecular weight of 443.94 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 6 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-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine is sourced from PubChem (CID 109461074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).