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

C17H31N5O2 — CID 111981659

IUPAC1-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1nc(C(C)C)no1)NC1CC(C)(OC)C1(C)C
InChIInChI=1S/C17H31N5O2/c1-11(2)14-21-13(24-22-14)8-9-19-15(18-6)20-12-10-17(5,23-7)16(12,3)4/h11-12H,8-10H2,1-7H3,(H2,18,19,20)
InChIKeyUFUIFSQFXAJDBU-UHFFFAOYSA-N
MW337.47 g/mol
LogP2.10
Rot. Bonds6

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

1-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine (PubChem CID 111981659) has the molecular formula C17H31N5O2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
PubChem CID111981659
Molecular FormulaC17H31N5O2
Molecular Weight337.47 g/mol
Exact Mass337.25
IUPAC Name1-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1nc(C(C)C)no1)NC1CC(C)(OC)C1(C)C
InChIInChI=1S/C17H31N5O2/c1-11(2)14-21-13(24-22-14)8-9-19-15(18-6)20-12-10-17(5,23-7)16(12,3)4/h11-12H,8-10H2,1-7H3,(H2,18,19,20)
InChIKeyUFUIFSQFXAJDBU-UHFFFAOYSA-N
XLogP2.10
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]urea
CID 95934487
1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]urea
CID 71868282
1-(2-methoxyethyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554184
2-methyl-1-(2-methylsulfanylethyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554617
2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111780289
2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111554343
2-methyl-1-(7-methyloctyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554473
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554084
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554173
1-(3,3-diphenylpropyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554623
2-methyl-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316333
2-methyl-1-(4-phenylbutan-2-yl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111781487

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The IUPAC name of 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine (CID 111981659) is 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine.
What is the SMILES notation for 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The canonical SMILES for 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine is C/N=C(\NCCc1nc(C(C)C)no1)NC1CC(C)(OC)C1(C)C.
What is the InChIKey of 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The InChIKey is UFUIFSQFXAJDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O2/c1-11(2)14-21-13(24-22-14)8-9-19-15(18-6)20-12-10-17(5,23-7)16(12,3)4/h11-12H,8-10H2,1-7H3,(H2,18,19,20).
What are the key properties of 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
1-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine has a molecular weight of 337.47 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine is sourced from PubChem (CID 111981659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).