1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

C22H36IN5O2S — CID 111626413

IUPAC1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCCc1nc(-c2ccc(OC)cc2)no1)NCCCCSC.I
InChIInChI=1S/C22H35N5O2S.HI/c1-4-23-22(25-16-8-9-17-30-3)24-15-7-5-6-10-20-26-21(27-29-20)18-11-13-19(28-2)14-12-18;/h11-14H,4-10,15-17H2,1-3H3,(H2,23,24,25);1H
InChIKeyLNLDIOLUUMLHKC-UHFFFAOYSA-N
MW561.53 g/mol
LogP4.77
Rot. Bonds14

About 1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (PubChem CID 111626413) has the molecular formula C22H36IN5O2S and a molecular weight of 561.53 g/mol. Its IUPAC name is 1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
PubChem CID111626413
Molecular FormulaC22H36IN5O2S
Molecular Weight561.53 g/mol
Exact Mass561.16
IUPAC Name1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCCc1nc(-c2ccc(OC)cc2)no1)NCCCCSC.I
InChIInChI=1S/C22H35N5O2S.HI/c1-4-23-22(25-16-8-9-17-30-3)24-15-7-5-6-10-20-26-21(27-29-20)18-11-13-19(28-2)14-12-18;/h11-14H,4-10,15-17H2,1-3H3,(H2,23,24,25);1H
InChIKeyLNLDIOLUUMLHKC-UHFFFAOYSA-N
XLogP4.77
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.53
LogP ≤ 54.77
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626414
1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471740
1-butyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]guanidine;hydroiodide
CID 111036153
N-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955613
4-acetyl-N-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]piperazine-1-carboximidamide;hydroiodide
CID 110962820
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-(4-methylsulfanylbutyl)guanidine
CID 111627218
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627497
1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345974
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-pentylguanidine
CID 111554879
1-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111036173
1-benzyl-3-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-methylguanidine
CID 110952976
N-ethyl-3-(methoxymethyl)-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]pyrrolidine-1-carboximidamide
CID 111735763

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (CID 111626413) is 1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is CCN/C(=N\CCCCCc1nc(-c2ccc(OC)cc2)no1)NCCCCSC.I.
What is the InChIKey of 1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The InChIKey is LNLDIOLUUMLHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2S.HI/c1-4-23-22(25-16-8-9-17-30-3)24-15-7-5-6-10-20-26-21(27-29-20)18-11-13-19(28-2)14-12-18;/h11-14H,4-10,15-17H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide has a molecular weight of 561.53 g/mol, XLogP of 4.77, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111626413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).