1-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide

C22H35IN6O — CID 111417332

IUPAC1-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCCCC1)NCCc1ccc(-c2nc(CC)no2)cc1.I
InChIInChI=1S/C22H34N6O.HI/c1-3-20-26-21(29-27-20)19-10-8-18(9-11-19)12-13-24-22(23-4-2)25-14-17-28-15-6-5-7-16-28;/h8-11H,3-7,12-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyGMCOPXNVBKFVQY-UHFFFAOYSA-N
MW526.47 g/mol
LogP3.50
Rot. Bonds9

About 1-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide

1-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111417332) has the molecular formula C22H35IN6O and a molecular weight of 526.47 g/mol. Its IUPAC name is 1-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111417332
Molecular FormulaC22H35IN6O
Molecular Weight526.47 g/mol
Exact Mass526.19
IUPAC Name1-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCCCC1)NCCc1ccc(-c2nc(CC)no2)cc1.I
InChIInChI=1S/C22H34N6O.HI/c1-3-20-26-21(29-27-20)19-10-8-18(9-11-19)12-13-24-22(23-4-2)25-14-17-28-15-6-5-7-16-28;/h8-11H,3-7,12-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyGMCOPXNVBKFVQY-UHFFFAOYSA-N
XLogP3.50
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.47
LogP ≤ 53.50
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

1-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111262112
1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111100354
1-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932451
1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227458
tert-butyl N-[2-[[N-ethyl-N'-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883996
1-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418532
2-[4-[2-[[N-ethyl-N'-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111416648
1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128824
1-butyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methylguanidine
CID 111150132
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine
CID 111769213
1-(cyclopropylmethyl)-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methylguanidine
CID 111868178
1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111892172

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide (CID 111417332) is 1-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCN1CCCCC1)NCCc1ccc(-c2nc(CC)no2)cc1.I.
What is the InChIKey of 1-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is GMCOPXNVBKFVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O.HI/c1-3-20-26-21(29-27-20)19-10-8-18(9-11-19)12-13-24-22(23-4-2)25-14-17-28-15-6-5-7-16-28;/h8-11H,3-7,12-17H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
1-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 526.47 g/mol, XLogP of 3.50, 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-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111417332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).