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

C16H22F2IN5O — CID 84585673

IUPAC1-[2-(3,4-difluorophenyl)propyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)no1)NCC(C)c1ccc(F)c(F)c1.I
InChIInChI=1S/C16H21F2N5O.HI/c1-4-19-16(21-9-15-22-11(3)23-24-15)20-8-10(2)12-5-6-13(17)14(18)7-12;/h5-7,10H,4,8-9H2,1-3H3,(H2,19,20,21);1H
InChIKeyMVLGOPYNJPCCAS-UHFFFAOYSA-N
MW465.29 g/mol
LogP3.13
Rot. Bonds6

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

1-[2-(3,4-difluorophenyl)propyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 84585673) has the molecular formula C16H22F2IN5O and a molecular weight of 465.29 g/mol. Its IUPAC name is 1-[2-(3,4-difluorophenyl)propyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-difluorophenyl)propyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID84585673
Molecular FormulaC16H22F2IN5O
Molecular Weight465.29 g/mol
Exact Mass465.08
IUPAC Name1-[2-(3,4-difluorophenyl)propyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)no1)NCC(C)c1ccc(F)c(F)c1.I
InChIInChI=1S/C16H21F2N5O.HI/c1-4-19-16(21-9-15-22-11(3)23-24-15)20-8-10(2)12-5-6-13(17)14(18)7-12;/h5-7,10H,4,8-9H2,1-3H3,(H2,19,20,21);1H
InChIKeyMVLGOPYNJPCCAS-UHFFFAOYSA-N
XLogP3.13
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.29
LogP ≤ 53.13
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-[(2R)-2-(3,4-difluorophenyl)propyl]-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]guanidine
CID 97220760
1-(2,2-diphenylethyl)-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111357000
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 109492907
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 109493486
1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111711621
1-[1-(3,4-difluorophenyl)ethyl]-2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine
CID 111516021
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111361857
1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111310404
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111395445
1-butan-2-yl-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 110946168
1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine
CID 111022143
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)propyl]guanidine
CID 111659715

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-difluorophenyl)propyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-difluorophenyl)propyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide (CID 84585673) is 1-[2-(3,4-difluorophenyl)propyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-difluorophenyl)propyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-difluorophenyl)propyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nc(C)no1)NCC(C)c1ccc(F)c(F)c1.I.
What is the InChIKey of 1-[2-(3,4-difluorophenyl)propyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is MVLGOPYNJPCCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N5O.HI/c1-4-19-16(21-9-15-22-11(3)23-24-15)20-8-10(2)12-5-6-13(17)14(18)7-12;/h5-7,10H,4,8-9H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(3,4-difluorophenyl)propyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?
1-[2-(3,4-difluorophenyl)propyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 465.29 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-difluorophenyl)propyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 84585673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).