2-methyl-1-(2-phenoxyethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine

C22H27N5O2 — CID 111005817

IUPAC2-methyl-1-(2-phenoxyethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine
SMILESCCCc1noc(-c2cccc(CN/C(=N/C)NCCOc3ccccc3)c2)n1
InChIInChI=1S/C22H27N5O2/c1-3-8-20-26-21(29-27-20)18-10-7-9-17(15-18)16-25-22(23-2)24-13-14-28-19-11-5-4-6-12-19/h4-7,9-12,15H,3,8,13-14,16H2,1-2H3,(H2,23,24,25)
InChIKeyFTXSLLSKSFFYQU-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.43
Rot. Bonds9

About 2-methyl-1-(2-phenoxyethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine

2-methyl-1-(2-phenoxyethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine (PubChem CID 111005817) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-methyl-1-(2-phenoxyethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-phenoxyethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine
PubChem CID111005817
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name2-methyl-1-(2-phenoxyethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine
SMILESCCCc1noc(-c2cccc(CN/C(=N/C)NCCOc3ccccc3)c2)n1
InChIInChI=1S/C22H27N5O2/c1-3-8-20-26-21(29-27-20)18-10-7-9-17(15-18)16-25-22(23-2)24-13-14-28-19-11-5-4-6-12-19/h4-7,9-12,15H,3,8,13-14,16H2,1-2H3,(H2,23,24,25)
InChIKeyFTXSLLSKSFFYQU-UHFFFAOYSA-N
XLogP3.43
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.43
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'}

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Related Compounds

1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111251330
2-methyl-1-(2-methylpropyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine
CID 111179144
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111233130
1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006273
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 109410124
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine
CID 111700957
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine
CID 111587225
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111611743
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006679
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide
CID 111764238
1-ethyl-3-(2-methoxyethyl)-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 110941325
N-ethyl-3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111418140

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-phenoxyethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-phenoxyethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine (CID 111005817) is 2-methyl-1-(2-phenoxyethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-phenoxyethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-phenoxyethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine is CCCc1noc(-c2cccc(CN/C(=N/C)NCCOc3ccccc3)c2)n1.
What is the InChIKey of 2-methyl-1-(2-phenoxyethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine?
The InChIKey is FTXSLLSKSFFYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-3-8-20-26-21(29-27-20)18-10-7-9-17(15-18)16-25-22(23-2)24-13-14-28-19-11-5-4-6-12-19/h4-7,9-12,15H,3,8,13-14,16H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-(2-phenoxyethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine?
2-methyl-1-(2-phenoxyethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine has a molecular weight of 393.49 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-phenoxyethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111005817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).