1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide

C18H28IN5O3 — CID 111241476

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1nc(C)no1)N(C)CCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C18H27N5O3.HI/c1-13-21-17(26-22-13)8-10-20-18(19-2)23(3)11-9-14-6-7-15(24-4)16(12-14)25-5;/h6-7,12H,8-11H2,1-5H3,(H,19,20);1H
InChIKeyHIXPGOPWCIQEMY-UHFFFAOYSA-N
MW489.36 g/mol
LogP2.31
Rot. Bonds8

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide

1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide (PubChem CID 111241476) has the molecular formula C18H28IN5O3 and a molecular weight of 489.36 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
PubChem CID111241476
Molecular FormulaC18H28IN5O3
Molecular Weight489.36 g/mol
Exact Mass489.12
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1nc(C)no1)N(C)CCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C18H27N5O3.HI/c1-13-21-17(26-22-13)8-10-20-18(19-2)23(3)11-9-14-6-7-15(24-4)16(12-14)25-5;/h6-7,12H,8-11H2,1-5H3,(H,19,20);1H
InChIKeyHIXPGOPWCIQEMY-UHFFFAOYSA-N
XLogP2.31
TPSA85.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111240956
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-propylguanidine;hydroiodide
CID 111241340
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111213938
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111241661
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111275128
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-pentylguanidine
CID 111241177
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111307247
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine
CID 111241269
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
CID 111241822
1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine
CID 111160290
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111241831
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111285722

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide (CID 111241476) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1nc(C)no1)N(C)CCc1ccc(OC)c(OC)c1.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
The InChIKey is HIXPGOPWCIQEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O3.HI/c1-13-21-17(26-22-13)8-10-20-18(19-2)23(3)11-9-14-6-7-15(24-4)16(12-14)25-5;/h6-7,12H,8-11H2,1-5H3,(H,19,20);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide has a molecular weight of 489.36 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111241476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).