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

C24H35N3O3 — CID 109393862

IUPAC1-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
SMILESC/N=C(\NCc1ccc(OC)cc1OC1CCCC1)NC1C2CCOC2C12CCC2
InChIInChI=1S/C24H35N3O3/c1-25-23(27-21-19-10-13-29-22(19)24(21)11-5-12-24)26-15-16-8-9-18(28-2)14-20(16)30-17-6-3-4-7-17/h8-9,14,17,19,21-22H,3-7,10-13,15H2,1-2H3,(H2,25,26,27)
InChIKeyQSAGHVSLXPBJTE-UHFFFAOYSA-N
MW413.56 g/mol
LogP3.64
Rot. Bonds6

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

1-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine (PubChem CID 109393862) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is 1-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine.

Molecular Properties

Compound Name1-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
PubChem CID109393862
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC Name1-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
SMILESC/N=C(\NCc1ccc(OC)cc1OC1CCCC1)NC1C2CCOC2C12CCC2
InChIInChI=1S/C24H35N3O3/c1-25-23(27-21-19-10-13-29-22(19)24(21)11-5-12-24)26-15-16-8-9-18(28-2)14-20(16)30-17-6-3-4-7-17/h8-9,14,17,19,21-22H,3-7,10-13,15H2,1-2H3,(H2,25,26,27)
InChIKeyQSAGHVSLXPBJTE-UHFFFAOYSA-N
XLogP3.64
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 53.64
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

1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109396435
1-cyclopentyl-3-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methylguanidine
CID 111963781
2-methyl-1-[(2-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109392544
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109393444
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109403644
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109403643
1-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109403012
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109403825
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109393597
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-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109401642
N-[2-[[N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111989597

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The IUPAC name of 1-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine (CID 109393862) is 1-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine.
What is the SMILES notation for 1-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The canonical SMILES for 1-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine is C/N=C(\NCc1ccc(OC)cc1OC1CCCC1)NC1C2CCOC2C12CCC2.
What is the InChIKey of 1-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The InChIKey is QSAGHVSLXPBJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O3/c1-25-23(27-21-19-10-13-29-22(19)24(21)11-5-12-24)26-15-16-8-9-18(28-2)14-20(16)30-17-6-3-4-7-17/h8-9,14,17,19,21-22H,3-7,10-13,15H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
1-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine has a molecular weight of 413.56 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine is sourced from PubChem (CID 109393862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).