1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine

C17H33N5O2 — CID 111710673

IUPAC1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
SMILESC/N=C(/NCCCc1nc(C(C)C)no1)NCC(OC)C(C)(C)C
InChIInChI=1S/C17H33N5O2/c1-12(2)15-21-14(24-22-15)9-8-10-19-16(18-6)20-11-13(23-7)17(3,4)5/h12-13H,8-11H2,1-7H3,(H2,18,19,20)
InChIKeyYURVGVDTVMAQQW-UHFFFAOYSA-N
MW339.48 g/mol
LogP2.35
Rot. Bonds8

About 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine

1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine (PubChem CID 111710673) has the molecular formula C17H33N5O2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine.

Molecular Properties

Compound Name1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
PubChem CID111710673
Molecular FormulaC17H33N5O2
Molecular Weight339.48 g/mol
Exact Mass339.26
IUPAC Name1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
SMILESC/N=C(/NCCCc1nc(C(C)C)no1)NCC(OC)C(C)(C)C
InChIInChI=1S/C17H33N5O2/c1-12(2)15-21-14(24-22-15)9-8-10-19-16(18-6)20-11-13(23-7)17(3,4)5/h12-13H,8-11H2,1-7H3,(H2,18,19,20)
InChIKeyYURVGVDTVMAQQW-UHFFFAOYSA-N
XLogP2.35
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.35
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-ethoxypropyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111221835
1-(4-ethoxybutyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111945994
1-(2-ethylhexyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111127864
2-methyl-1-(3-phenylpropyl)-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111198454
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111652385
1-(2-methoxyethyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554184
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111213067
2-methyl-1-(7-methyloctyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554473
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111685688
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111230955
2-methyl-1-(2-morpholin-4-ylethyl)-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111080327
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111623674

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The IUPAC name of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine (CID 111710673) is 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine.
What is the SMILES notation for 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The canonical SMILES for 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine is C/N=C(/NCCCc1nc(C(C)C)no1)NCC(OC)C(C)(C)C.
What is the InChIKey of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The InChIKey is YURVGVDTVMAQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O2/c1-12(2)15-21-14(24-22-15)9-8-10-19-16(18-6)20-11-13(23-7)17(3,4)5/h12-13H,8-11H2,1-7H3,(H2,18,19,20).
What are the key properties of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine has a molecular weight of 339.48 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine is sourced from PubChem (CID 111710673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).