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

C21H31ClN6O2 — CID 111554889

IUPAC1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
SMILESC/N=C(/NCCc1nc(-c2ccc(Cl)cc2)no1)NCC(C(C)C)N1CCOCC1
InChIInChI=1S/C21H31ClN6O2/c1-15(2)18(28-10-12-29-13-11-28)14-25-21(23-3)24-9-8-19-26-20(27-30-19)16-4-6-17(22)7-5-16/h4-7,15,18H,8-14H2,1-3H3,(H2,23,24,25)
InChIKeyYUTXJAOKWOZWLF-UHFFFAOYSA-N
MW434.97 g/mol
LogP2.45
Rot. Bonds8

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

1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine (PubChem CID 111554889) has the molecular formula C21H31ClN6O2 and a molecular weight of 434.97 g/mol. Its IUPAC name is 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine.

Molecular Properties

Compound Name1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
PubChem CID111554889
Molecular FormulaC21H31ClN6O2
Molecular Weight434.97 g/mol
Exact Mass434.22
IUPAC Name1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
SMILESC/N=C(/NCCc1nc(-c2ccc(Cl)cc2)no1)NCC(C(C)C)N1CCOCC1
InChIInChI=1S/C21H31ClN6O2/c1-15(2)18(28-10-12-29-13-11-28)14-25-21(23-3)24-9-8-19-26-20(27-30-19)16-4-6-17(22)7-5-16/h4-7,15,18H,8-14H2,1-3H3,(H2,23,24,25)
InChIKeyYUTXJAOKWOZWLF-UHFFFAOYSA-N
XLogP2.45
TPSA87.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 52.45
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

4-chloro-N-[2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111930871
1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111131390
1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111131389
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111555025
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111111918
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111555033
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111982066
1-benzyl-3-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111554882
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine
CID 111612313
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111863280
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111982088
1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931554

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The IUPAC name of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine (CID 111554889) is 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine.
What is the SMILES notation for 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The canonical SMILES for 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine is C/N=C(/NCCc1nc(-c2ccc(Cl)cc2)no1)NCC(C(C)C)N1CCOCC1.
What is the InChIKey of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The InChIKey is YUTXJAOKWOZWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN6O2/c1-15(2)18(28-10-12-29-13-11-28)14-25-21(23-3)24-9-8-19-26-20(27-30-19)16-4-6-17(22)7-5-16/h4-7,15,18H,8-14H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine has a molecular weight of 434.97 g/mol, XLogP of 2.45, 8 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]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine is sourced from PubChem (CID 111554889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).