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

C24H36N4O2 — CID 109392310

IUPAC1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
SMILESC/N=C(\NCC(c1ccccc1OC)N1CCCC1)NC1C2CCOC2C12CCC2
InChIInChI=1S/C24H36N4O2/c1-25-23(27-21-18-10-15-30-22(18)24(21)11-7-12-24)26-16-19(28-13-5-6-14-28)17-8-3-4-9-20(17)29-2/h3-4,8-9,18-19,21-22H,5-7,10-16H2,1-2H3,(H2,25,26,27)
InChIKeyNSDKGFWKOXSULN-UHFFFAOYSA-N
MW412.58 g/mol
LogP2.95
Rot. Bonds6

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

1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine (PubChem CID 109392310) has the molecular formula C24H36N4O2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
PubChem CID109392310
Molecular FormulaC24H36N4O2
Molecular Weight412.58 g/mol
Exact Mass412.28
IUPAC Name1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
SMILESC/N=C(\NCC(c1ccccc1OC)N1CCCC1)NC1C2CCOC2C12CCC2
InChIInChI=1S/C24H36N4O2/c1-25-23(27-21-18-10-15-30-22(18)24(21)11-7-12-24)26-16-19(28-13-5-6-14-28)17-8-3-4-9-20(17)29-2/h3-4,8-9,18-19,21-22H,5-7,10-16H2,1-2H3,(H2,25,26,27)
InChIKeyNSDKGFWKOXSULN-UHFFFAOYSA-N
XLogP2.95
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 52.95
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-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109391356
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109393597
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-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109401040
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111756126
2-methyl-1-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109395820
2-methyl-1-[(2-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109392544
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111784911
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111008229
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109396435
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111756133
1-tert-butyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 110966240

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The IUPAC name of 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine (CID 109392310) is 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The canonical SMILES for 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine is C/N=C(\NCC(c1ccccc1OC)N1CCCC1)NC1C2CCOC2C12CCC2.
What is the InChIKey of 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The InChIKey is NSDKGFWKOXSULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O2/c1-25-23(27-21-18-10-15-30-22(18)24(21)11-7-12-24)26-16-19(28-13-5-6-14-28)17-8-3-4-9-20(17)29-2/h3-4,8-9,18-19,21-22H,5-7,10-16H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine has a molecular weight of 412.58 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine is sourced from PubChem (CID 109392310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).