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

C15H31N3O — CID 122099422

IUPAC2-[(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclobutyl]-1,1-diethylguanidine
SMILESCCN(CC)/C(N)=N/[C@@H]1C[C@H](OC(C)(C)C)C1(C)C
InChIInChI=1S/C15H31N3O/c1-8-18(9-2)13(16)17-11-10-12(15(11,6)7)19-14(3,4)5/h11-12H,8-10H2,1-7H3,(H2,16,17)/t11-,12+/m1/s1
InChIKeyZMSZDGMTIFWAPW-NEPJUHHUSA-N
MW269.43 g/mol
LogP2.63
Rot. Bonds4

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

2-[(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclobutyl]-1,1-diethylguanidine (PubChem CID 122099422) has the molecular formula C15H31N3O and a molecular weight of 269.43 g/mol. Its IUPAC name is 2-[(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclobutyl]-1,1-diethylguanidine.

Molecular Properties

Compound Name2-[(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclobutyl]-1,1-diethylguanidine
PubChem CID122099422
Molecular FormulaC15H31N3O
Molecular Weight269.43 g/mol
Exact Mass269.25
IUPAC Name2-[(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclobutyl]-1,1-diethylguanidine
SMILESCCN(CC)/C(N)=N/[C@@H]1C[C@H](OC(C)(C)C)C1(C)C
InChIInChI=1S/C15H31N3O/c1-8-18(9-2)13(16)17-11-10-12(15(11,6)7)19-14(3,4)5/h11-12H,8-10H2,1-7H3,(H2,16,17)/t11-,12+/m1/s1
InChIKeyZMSZDGMTIFWAPW-NEPJUHHUSA-N
XLogP2.63
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
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 2-[(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclobutyl]-1,1-diethylguanidine?
The IUPAC name of 2-[(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclobutyl]-1,1-diethylguanidine (CID 122099422) is 2-[(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclobutyl]-1,1-diethylguanidine.
What is the SMILES notation for 2-[(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclobutyl]-1,1-diethylguanidine?
The canonical SMILES for 2-[(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclobutyl]-1,1-diethylguanidine is CCN(CC)/C(N)=N/[C@@H]1C[C@H](OC(C)(C)C)C1(C)C.
What is the InChIKey of 2-[(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclobutyl]-1,1-diethylguanidine?
The InChIKey is ZMSZDGMTIFWAPW-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H31N3O/c1-8-18(9-2)13(16)17-11-10-12(15(11,6)7)19-14(3,4)5/h11-12H,8-10H2,1-7H3,(H2,16,17)/t11-,12+/m1/s1.
What are the key properties of 2-[(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclobutyl]-1,1-diethylguanidine?
2-[(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclobutyl]-1,1-diethylguanidine has a molecular weight of 269.43 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclobutyl]-1,1-diethylguanidine is sourced from PubChem (CID 122099422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).