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

C18H27N5O — CID 111179144

IUPAC2-methyl-1-(2-methylpropyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine
SMILESCCCc1noc(-c2cccc(CN/C(=N/C)NCC(C)C)c2)n1
InChIInChI=1S/C18H27N5O/c1-5-7-16-22-17(24-23-16)15-9-6-8-14(10-15)12-21-18(19-4)20-11-13(2)3/h6,8-10,13H,5,7,11-12H2,1-4H3,(H2,19,20,21)
InChIKeyTXQHJTUSXXVHRR-UHFFFAOYSA-N
MW329.45 g/mol
LogP3.01
Rot. Bonds7

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

2-methyl-1-(2-methylpropyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine (PubChem CID 111179144) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 2-methyl-1-(2-methylpropyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methylpropyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine
PubChem CID111179144
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name2-methyl-1-(2-methylpropyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine
SMILESCCCc1noc(-c2cccc(CN/C(=N/C)NCC(C)C)c2)n1
InChIInChI=1S/C18H27N5O/c1-5-7-16-22-17(24-23-16)15-9-6-8-14(10-15)12-21-18(19-4)20-11-13(2)3/h6,8-10,13H,5,7,11-12H2,1-4H3,(H2,19,20,21)
InChIKeyTXQHJTUSXXVHRR-UHFFFAOYSA-N
XLogP3.01
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 53.01
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'}

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Related Compounds

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
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 109410124
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111233130
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111251330
1-ethyl-3-(2-methylpropyl)-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine
CID 111179665
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111611743
2-methyl-1-(2-phenoxyethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine
CID 111005817
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
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine
CID 109384667
4-(2-hydroxyphenyl)-N'-methyl-N-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]piperazine-1-carboximidamide
CID 111185010
(1S)-1-(furan-2-yl)-N-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]ethanamine
CID 97231350
1-butyl-3-ethyl-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine
CID 111150918

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylpropyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-methylpropyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine (CID 111179144) is 2-methyl-1-(2-methylpropyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-methylpropyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-methylpropyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine is CCCc1noc(-c2cccc(CN/C(=N/C)NCC(C)C)c2)n1.
What is the InChIKey of 2-methyl-1-(2-methylpropyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine?
The InChIKey is TXQHJTUSXXVHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O/c1-5-7-16-22-17(24-23-16)15-9-6-8-14(10-15)12-21-18(19-4)20-11-13(2)3/h6,8-10,13H,5,7,11-12H2,1-4H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-(2-methylpropyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine?
2-methyl-1-(2-methylpropyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine has a molecular weight of 329.45 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylpropyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111179144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).