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

C19H31IN6O — CID 111330421

IUPAC1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1nc(C)no1)NCCN(CC)c1cccc(C)c1.I
InChIInChI=1S/C19H30N6O.HI/c1-5-20-19(21-11-10-18-23-16(4)24-26-18)22-12-13-25(6-2)17-9-7-8-15(3)14-17;/h7-9,14H,5-6,10-13H2,1-4H3,(H2,20,21,22);1H
InChIKeyXQEZEFBXMFOPDQ-UHFFFAOYSA-N
MW486.40 g/mol
LogP2.93
Rot. Bonds9

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

1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide (PubChem CID 111330421) has the molecular formula C19H31IN6O and a molecular weight of 486.40 g/mol. Its IUPAC name is 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
PubChem CID111330421
Molecular FormulaC19H31IN6O
Molecular Weight486.40 g/mol
Exact Mass486.16
IUPAC Name1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1nc(C)no1)NCCN(CC)c1cccc(C)c1.I
InChIInChI=1S/C19H30N6O.HI/c1-5-20-19(21-11-10-18-23-16(4)24-26-18)22-12-13-25(6-2)17-9-7-8-15(3)14-17;/h7-9,14H,5-6,10-13H2,1-4H3,(H2,20,21,22);1H
InChIKeyXQEZEFBXMFOPDQ-UHFFFAOYSA-N
XLogP2.93
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[2-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]ethyl]acetamide
CID 111330894
1-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136120
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111612996
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-(2-pyrazol-1-ylethyl)guanidine
CID 111330986
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111330718
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111330570
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111901383
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111330779
1-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276456
3-[2-[[N-ethyl-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670159
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111330498
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111330905

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide (CID 111330421) is 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1nc(C)no1)NCCN(CC)c1cccc(C)c1.I.
What is the InChIKey of 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
The InChIKey is XQEZEFBXMFOPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O.HI/c1-5-20-19(21-11-10-18-23-16(4)24-26-18)22-12-13-25(6-2)17-9-7-8-15(3)14-17;/h7-9,14H,5-6,10-13H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide has a molecular weight of 486.40 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111330421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).