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

C18H28IN5O2 — CID 111271406

IUPAC3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1nc(C)no1)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C18H27N5O2.HI/c1-5-19-18(20-12-6-7-17-21-14(2)22-25-17)23(3)13-15-8-10-16(24-4)11-9-15;/h8-11H,5-7,12-13H2,1-4H3,(H,19,20);1H
InChIKeyLOPQUOPVFCJRDE-UHFFFAOYSA-N
MW473.36 g/mol
LogP3.03
Rot. Bonds8

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

3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (PubChem CID 111271406) has the molecular formula C18H28IN5O2 and a molecular weight of 473.36 g/mol. Its IUPAC name is 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
PubChem CID111271406
Molecular FormulaC18H28IN5O2
Molecular Weight473.36 g/mol
Exact Mass473.13
IUPAC Name3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1nc(C)no1)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C18H27N5O2.HI/c1-5-19-18(20-12-6-7-17-21-14(2)22-25-17)23(3)13-15-8-10-16(24-4)11-9-15;/h8-11H,5-7,12-13H2,1-4H3,(H,19,20);1H
InChIKeyLOPQUOPVFCJRDE-UHFFFAOYSA-N
XLogP3.03
TPSA75.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.36
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111271305
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111272016
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111306069
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111275072
2-butyl-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111271274
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111288160
3-ethyl-1-[(3-methoxyphenyl)methyl]-1-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 84584023
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-propylguanidine;hydroiodide
CID 111272526
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111306047
3-ethyl-1-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(4-methylphenyl)methyl]guanidine
CID 111289341
methyl 5-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]pentanoate;hydroiodide
CID 111271258
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111272788

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (CID 111271406) is 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCc1nc(C)no1)N(C)Cc1ccc(OC)cc1.I.
What is the InChIKey of 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The InChIKey is LOPQUOPVFCJRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2.HI/c1-5-19-18(20-12-6-7-17-21-14(2)22-25-17)23(3)13-15-8-10-16(24-4)11-9-15;/h8-11H,5-7,12-13H2,1-4H3,(H,19,20);1H.
What are the key properties of 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide has a molecular weight of 473.36 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111271406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).