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

C19H28IN5O — CID 111855579

IUPAC1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2)CCC1)NCCc1nc(C)no1.I
InChIInChI=1S/C19H27N5O.HI/c1-3-20-18(21-13-10-17-23-15(2)24-25-17)22-14-19(11-7-12-19)16-8-5-4-6-9-16;/h4-6,8-9H,3,7,10-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyPVNPLHGVMGKTRB-UHFFFAOYSA-N
MW469.37 g/mol
LogP3.22
Rot. Bonds7

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

1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide (PubChem CID 111855579) has the molecular formula C19H28IN5O and a molecular weight of 469.37 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
PubChem CID111855579
Molecular FormulaC19H28IN5O
Molecular Weight469.37 g/mol
Exact Mass469.13
IUPAC Name1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2)CCC1)NCCc1nc(C)no1.I
InChIInChI=1S/C19H27N5O.HI/c1-3-20-18(21-13-10-17-23-15(2)24-25-17)22-14-19(11-7-12-19)16-8-5-4-6-9-16;/h4-6,8-9H,3,7,10-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyPVNPLHGVMGKTRB-UHFFFAOYSA-N
XLogP3.22
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111854882
1-ethyl-3-(2-hydroxyethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111998787
1-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136120
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(3-phenylpropyl)guanidine
CID 111198496
1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111344761
1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-phenylethyl)guanidine
CID 111134499
2-(3,3-diphenylpropyl)-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111233567
1-ethyl-3-(2-methylsulfonylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855485
1-ethyl-2-[(1-phenylcyclopentyl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111852795
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110969252
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111215506
3-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111855237

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide (CID 111855579) is 1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(c2ccccc2)CCC1)NCCc1nc(C)no1.I.
What is the InChIKey of 1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide?
The InChIKey is PVNPLHGVMGKTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O.HI/c1-3-20-18(21-13-10-17-23-15(2)24-25-17)22-14-19(11-7-12-19)16-8-5-4-6-9-16;/h4-6,8-9H,3,7,10-14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide has a molecular weight of 469.37 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111855579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).