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

C21H28N6O2 — CID 111587225

IUPAC2-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
SMILESCCCc1noc(-c2cccc(CN/C(=N/C)NCc3cc(C(C)C)no3)c2)n1
InChIInChI=1S/C21H28N6O2/c1-5-7-19-25-20(29-27-19)16-9-6-8-15(10-16)12-23-21(22-4)24-13-17-11-18(14(2)3)26-28-17/h6,8-11,14H,5,7,12-13H2,1-4H3,(H2,22,23,24)
InChIKeyJQFFKUCTNNFGOE-UHFFFAOYSA-N
MW396.50 g/mol
LogP3.67
Rot. Bonds8

About 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

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 (PubChem CID 111587225) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID111587225
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name2-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
SMILESCCCc1noc(-c2cccc(CN/C(=N/C)NCc3cc(C(C)C)no3)c2)n1
InChIInChI=1S/C21H28N6O2/c1-5-7-19-25-20(29-27-19)16-9-6-8-15(10-16)12-23-21(22-4)24-13-17-11-18(14(2)3)26-28-17/h6,8-11,14H,5,7,12-13H2,1-4H3,(H2,22,23,24)
InChIKeyJQFFKUCTNNFGOE-UHFFFAOYSA-N
XLogP3.67
TPSA101.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(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-[(3-methoxyphenyl)methyl]-2-methyl-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111251330
1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585663
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-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 109410124
2-methyl-1-(2-phenoxyethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine
CID 111005817
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584707
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
N-[3-[[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111585245
2-methyl-1-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111587557
3-[[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111586650

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1noc(-c2cccc(CN/C(=N/C)NCc3cc(C(C)C)no3)c2)n1.
What is the InChIKey of 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?
The InChIKey is JQFFKUCTNNFGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-5-7-19-25-20(29-27-19)16-9-6-8-15(10-16)12-23-21(22-4)24-13-17-11-18(14(2)3)26-28-17/h6,8-11,14H,5,7,12-13H2,1-4H3,(H2,22,23,24).
What are the key properties of 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?
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 has a molecular weight of 396.50 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 111587225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).