2-methyl-1-[1-(4-methylphenyl)piperidin-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine

C23H34N4O — CID 109395678

IUPAC2-methyl-1-[1-(4-methylphenyl)piperidin-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
SMILESC/N=C(\NC1CCCN(c2ccc(C)cc2)C1)NC1C2CCOC2C12CCC2
InChIInChI=1S/C23H34N4O/c1-16-6-8-18(9-7-16)27-13-3-5-17(15-27)25-22(24-2)26-20-19-10-14-28-21(19)23(20)11-4-12-23/h6-9,17,19-21H,3-5,10-15H2,1-2H3,(H2,24,25,26)
InChIKeyXSVJINFMFVSLNI-UHFFFAOYSA-N
MW382.55 g/mol
LogP3.09
Rot. Bonds3

About 2-methyl-1-[1-(4-methylphenyl)piperidin-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine

2-methyl-1-[1-(4-methylphenyl)piperidin-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine (PubChem CID 109395678) has the molecular formula C23H34N4O and a molecular weight of 382.55 g/mol. Its IUPAC name is 2-methyl-1-[1-(4-methylphenyl)piperidin-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine.

Molecular Properties

Compound Name2-methyl-1-[1-(4-methylphenyl)piperidin-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
PubChem CID109395678
Molecular FormulaC23H34N4O
Molecular Weight382.55 g/mol
Exact Mass382.27
IUPAC Name2-methyl-1-[1-(4-methylphenyl)piperidin-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
SMILESC/N=C(\NC1CCCN(c2ccc(C)cc2)C1)NC1C2CCOC2C12CCC2
InChIInChI=1S/C23H34N4O/c1-16-6-8-18(9-7-16)27-13-3-5-17(15-27)25-22(24-2)26-20-19-10-14-28-21(19)23(20)11-4-12-23/h6-9,17,19-21H,3-5,10-15H2,1-2H3,(H2,24,25,26)
InChIKeyXSVJINFMFVSLNI-UHFFFAOYSA-N
XLogP3.09
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(1-phenylpiperidin-3-yl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109395427
2-methyl-1-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109395482
1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109395285
1-(4,4-dimethylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109395459
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109393998
2-methyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-3-(thian-3-yl)guanidine
CID 109406484
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109393256
2-methyl-1-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109395209
2-methyl-1-(3-methylsulfanylcyclohexyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109406142
2-methyl-1-[(2-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109392544
N-methyl-2-[4-[(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]piperidin-1-yl]acetamide;hydroiodide
CID 109405126
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109392736

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-(4-methylphenyl)piperidin-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The IUPAC name of 2-methyl-1-[1-(4-methylphenyl)piperidin-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine (CID 109395678) is 2-methyl-1-[1-(4-methylphenyl)piperidin-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine.
What is the SMILES notation for 2-methyl-1-[1-(4-methylphenyl)piperidin-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The canonical SMILES for 2-methyl-1-[1-(4-methylphenyl)piperidin-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine is C/N=C(\NC1CCCN(c2ccc(C)cc2)C1)NC1C2CCOC2C12CCC2.
What is the InChIKey of 2-methyl-1-[1-(4-methylphenyl)piperidin-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The InChIKey is XSVJINFMFVSLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O/c1-16-6-8-18(9-7-16)27-13-3-5-17(15-27)25-22(24-2)26-20-19-10-14-28-21(19)23(20)11-4-12-23/h6-9,17,19-21H,3-5,10-15H2,1-2H3,(H2,24,25,26).
What are the key properties of 2-methyl-1-[1-(4-methylphenyl)piperidin-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
2-methyl-1-[1-(4-methylphenyl)piperidin-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine has a molecular weight of 382.55 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-(4-methylphenyl)piperidin-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine is sourced from PubChem (CID 109395678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).