2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine

C21H38N4O — CID 109402376

IUPAC2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
SMILESC/N=C(\NCC(C)(C)N1CCCCC1)NC1C2CCOC2C12CCCC2
InChIInChI=1S/C21H38N4O/c1-20(2,25-12-7-4-8-13-25)15-23-19(22-3)24-17-16-9-14-26-18(16)21(17)10-5-6-11-21/h16-18H,4-15H2,1-3H3,(H2,22,23,24)
InChIKeyGGQBTMMAILYZRQ-UHFFFAOYSA-N
MW362.56 g/mol
LogP2.76
Rot. Bonds4

About 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine

2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine (PubChem CID 109402376) has the molecular formula C21H38N4O and a molecular weight of 362.56 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
PubChem CID109402376
Molecular FormulaC21H38N4O
Molecular Weight362.56 g/mol
Exact Mass362.30
IUPAC Name2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
SMILESC/N=C(\NCC(C)(C)N1CCCCC1)NC1C2CCOC2C12CCCC2
InChIInChI=1S/C21H38N4O/c1-20(2,25-12-7-4-8-13-25)15-23-19(22-3)24-17-16-9-14-26-18(16)21(17)10-5-6-11-21/h16-18H,4-15H2,1-3H3,(H2,22,23,24)
InChIKeyGGQBTMMAILYZRQ-UHFFFAOYSA-N
XLogP2.76
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.56
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109392274
1-butyl-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109401258
2-methyl-1-(2-methylsulfanylethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109402606
2-methyl-1-prop-2-enyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109391262
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109402304
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109406800
1-butyl-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109391511
2-methyl-1-pentyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109391423
2-methyl-1-(4-methylsulfanylbutyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109404002
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109401008
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109406827
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109403190

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine?
The IUPAC name of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine (CID 109402376) is 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine?
The canonical SMILES for 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine is C/N=C(\NCC(C)(C)N1CCCCC1)NC1C2CCOC2C12CCCC2.
What is the InChIKey of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine?
The InChIKey is GGQBTMMAILYZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O/c1-20(2,25-12-7-4-8-13-25)15-23-19(22-3)24-17-16-9-14-26-18(16)21(17)10-5-6-11-21/h16-18H,4-15H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine?
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine has a molecular weight of 362.56 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine is sourced from PubChem (CID 109402376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).