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

C23H34N4O2 — CID 109395285

IUPAC1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
SMILESC/N=C(\NC1CCCN(c2cccc(OC)c2)C1)NC1C2CCOC2C12CCC2
InChIInChI=1S/C23H34N4O2/c1-24-22(26-20-19-9-13-29-21(19)23(20)10-5-11-23)25-16-6-4-12-27(15-16)17-7-3-8-18(14-17)28-2/h3,7-8,14,16,19-21H,4-6,9-13,15H2,1-2H3,(H2,24,25,26)
InChIKeyJNTPPADQGCWXFZ-UHFFFAOYSA-N
MW398.55 g/mol
LogP2.79
Rot. Bonds4

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

1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine (PubChem CID 109395285) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine.

Molecular Properties

Compound Name1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
PubChem CID109395285
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
SMILESC/N=C(\NC1CCCN(c2cccc(OC)c2)C1)NC1C2CCOC2C12CCC2
InChIInChI=1S/C23H34N4O2/c1-24-22(26-20-19-9-13-29-21(19)23(20)10-5-11-23)25-16-6-4-12-27(15-16)17-7-3-8-18(14-17)28-2/h3,7-8,14,16,19-21H,4-6,9-13,15H2,1-2H3,(H2,24,25,26)
InChIKeyJNTPPADQGCWXFZ-UHFFFAOYSA-N
XLogP2.79
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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-(4-methylphenyl)piperidin-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109395678
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
N'-ethyl-4-(3-methoxyphenyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide;hydroiodide
CID 109392077
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine
CID 119162314
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109396435
1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine
CID 119155209
N-[(3R)-1-(3-methoxyphenyl)piperidin-3-yl]cyclopropanecarboxamide
CID 53318242
1-(4,4-dimethylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109395459
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109393444
1-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109403012
2-ethyl-1-[1-(3-fluorophenyl)piperidin-4-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109405425

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The IUPAC name of 1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine (CID 109395285) is 1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine.
What is the SMILES notation for 1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The canonical SMILES for 1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine is C/N=C(\NC1CCCN(c2cccc(OC)c2)C1)NC1C2CCOC2C12CCC2.
What is the InChIKey of 1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The InChIKey is JNTPPADQGCWXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-24-22(26-20-19-9-13-29-21(19)23(20)10-5-11-23)25-16-6-4-12-27(15-16)17-7-3-8-18(14-17)28-2/h3,7-8,14,16,19-21H,4-6,9-13,15H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine has a molecular weight of 398.55 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine is sourced from PubChem (CID 109395285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).