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

C18H29IN6O — CID 111602121

IUPAC1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1noc(C)n1)NCCCN(CC)c1ccccc1.I
InChIInChI=1S/C18H28N6O.HI/c1-4-19-18(21-14-17-22-15(3)25-23-17)20-12-9-13-24(5-2)16-10-7-6-8-11-16;/h6-8,10-11H,4-5,9,12-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyLIGMIOWGSBIHHM-UHFFFAOYSA-N
MW472.38 g/mol
LogP2.97
Rot. Bonds9

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

1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111602121) has the molecular formula C18H29IN6O and a molecular weight of 472.38 g/mol. Its IUPAC name is 1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111602121
Molecular FormulaC18H29IN6O
Molecular Weight472.38 g/mol
Exact Mass472.14
IUPAC Name1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1noc(C)n1)NCCCN(CC)c1ccccc1.I
InChIInChI=1S/C18H28N6O.HI/c1-4-19-18(21-14-17-22-15(3)25-23-17)20-12-9-13-24(5-2)16-10-7-6-8-11-16;/h6-8,10-11H,4-5,9,12-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyLIGMIOWGSBIHHM-UHFFFAOYSA-N
XLogP2.97
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 52.97
H-Bond Donors ≤ 52
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

1,3-diethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111465113
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706652
1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111602077
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-methylguanidine
CID 111390105
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111390051
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111389860
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 109417113
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111602310
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-(3-hydroxy-2-methylpropyl)guanidine
CID 111390079
1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111602043
1-ethyl-3-(3-methylbutyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111602340
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111390064

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide (CID 111602121) is 1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1noc(C)n1)NCCCN(CC)c1ccccc1.I.
What is the InChIKey of 1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is LIGMIOWGSBIHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O.HI/c1-4-19-18(21-14-17-22-15(3)25-23-17)20-12-9-13-24(5-2)16-10-7-6-8-11-16;/h6-8,10-11H,4-5,9,12-14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 472.38 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111602121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).