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

C26H40N4O2 — CID 109395876

IUPAC1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
SMILESC/N=C(\NCCCOC1CCN(Cc2ccccc2)CC1)NC1C2CCOC2C12CCC2
InChIInChI=1S/C26H40N4O2/c1-27-25(29-23-22-11-18-32-24(22)26(23)12-5-13-26)28-14-6-17-31-21-9-15-30(16-10-21)19-20-7-3-2-4-8-20/h2-4,7-8,21-24H,5-6,9-19H2,1H3,(H2,27,28,29)
InChIKeyGYIGOKWRKHWHGO-UHFFFAOYSA-N
MW440.63 g/mol
LogP3.18
Rot. Bonds8

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

1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine (PubChem CID 109395876) has the molecular formula C26H40N4O2 and a molecular weight of 440.63 g/mol. Its IUPAC name is 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine.

Molecular Properties

Compound Name1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
PubChem CID109395876
Molecular FormulaC26H40N4O2
Molecular Weight440.63 g/mol
Exact Mass440.32
IUPAC Name1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
SMILESC/N=C(\NCCCOC1CCN(Cc2ccccc2)CC1)NC1C2CCOC2C12CCC2
InChIInChI=1S/C26H40N4O2/c1-27-25(29-23-22-11-18-32-24(22)26(23)12-5-13-26)28-14-6-17-31-21-9-15-30(16-10-21)19-20-7-3-2-4-8-20/h2-4,7-8,21-24H,5-6,9-19H2,1H3,(H2,27,28,29)
InChIKeyGYIGOKWRKHWHGO-UHFFFAOYSA-N
XLogP3.18
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-phenylmethoxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109393777
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111966626
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-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109392736
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111967970
1-butyl-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109391511
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111999112
2-methyl-1-pentyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109391423
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109403190
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109391886
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111967201
1-butyl-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109401258

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The IUPAC name of 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine (CID 109395876) is 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine.
What is the SMILES notation for 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The canonical SMILES for 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine is C/N=C(\NCCCOC1CCN(Cc2ccccc2)CC1)NC1C2CCOC2C12CCC2.
What is the InChIKey of 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The InChIKey is GYIGOKWRKHWHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O2/c1-27-25(29-23-22-11-18-32-24(22)26(23)12-5-13-26)28-14-6-17-31-21-9-15-30(16-10-21)19-20-7-3-2-4-8-20/h2-4,7-8,21-24H,5-6,9-19H2,1H3,(H2,27,28,29).
What are the key properties of 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine has a molecular weight of 440.63 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine is sourced from PubChem (CID 109395876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).