1-[(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclobutyl]-2-ethylguanidine

C13H27N3O — CID 122099416

IUPAC1-[(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclobutyl]-2-ethylguanidine
SMILESCC/N=C(\N)N[C@@H]1C[C@H](OC(C)(C)C)C1(C)C
InChIInChI=1S/C13H27N3O/c1-7-15-11(14)16-9-8-10(13(9,5)6)17-12(2,3)4/h9-10H,7-8H2,1-6H3,(H3,14,15,16)/t9-,10+/m1/s1
InChIKeyRSIGVUWONVUXBE-ZJUUUORDSA-N
MW241.38 g/mol
LogP1.89
Rot. Bonds3

About 1-[(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclobutyl]-2-ethylguanidine

1-[(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclobutyl]-2-ethylguanidine (PubChem CID 122099416) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is 1-[(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclobutyl]-2-ethylguanidine.

Molecular Properties

Compound Name1-[(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclobutyl]-2-ethylguanidine
PubChem CID122099416
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name1-[(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclobutyl]-2-ethylguanidine
SMILESCC/N=C(\N)N[C@@H]1C[C@H](OC(C)(C)C)C1(C)C
InChIInChI=1S/C13H27N3O/c1-7-15-11(14)16-9-8-10(13(9,5)6)17-12(2,3)4/h9-10H,7-8H2,1-6H3,(H3,14,15,16)/t9-,10+/m1/s1
InChIKeyRSIGVUWONVUXBE-ZJUUUORDSA-N
XLogP1.89
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclobutyl]-2-ethylguanidine?
The IUPAC name of 1-[(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclobutyl]-2-ethylguanidine (CID 122099416) is 1-[(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclobutyl]-2-ethylguanidine.
What is the SMILES notation for 1-[(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclobutyl]-2-ethylguanidine?
The canonical SMILES for 1-[(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclobutyl]-2-ethylguanidine is CC/N=C(\N)N[C@@H]1C[C@H](OC(C)(C)C)C1(C)C.
What is the InChIKey of 1-[(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclobutyl]-2-ethylguanidine?
The InChIKey is RSIGVUWONVUXBE-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H27N3O/c1-7-15-11(14)16-9-8-10(13(9,5)6)17-12(2,3)4/h9-10H,7-8H2,1-6H3,(H3,14,15,16)/t9-,10+/m1/s1.
What are the key properties of 1-[(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclobutyl]-2-ethylguanidine?
1-[(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclobutyl]-2-ethylguanidine has a molecular weight of 241.38 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclobutyl]-2-ethylguanidine is sourced from PubChem (CID 122099416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).