2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine

C21H37N3O3 — CID 109404173

IUPAC2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
SMILESC/N=C(\NCCCOCC1CCOCC1)NC1C2CCOC2C12CCCC2
InChIInChI=1S/C21H37N3O3/c1-22-20(23-10-4-11-26-15-16-5-12-25-13-6-16)24-18-17-7-14-27-19(17)21(18)8-2-3-9-21/h16-19H,2-15H2,1H3,(H2,22,23,24)
InChIKeyFZHPAARQSQKYTM-UHFFFAOYSA-N
MW379.55 g/mol
LogP2.33
Rot. Bonds7

About 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine

2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine (PubChem CID 109404173) has the molecular formula C21H37N3O3 and a molecular weight of 379.55 g/mol. Its IUPAC name is 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
PubChem CID109404173
Molecular FormulaC21H37N3O3
Molecular Weight379.55 g/mol
Exact Mass379.28
IUPAC Name2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
SMILESC/N=C(\NCCCOCC1CCOCC1)NC1C2CCOC2C12CCCC2
InChIInChI=1S/C21H37N3O3/c1-22-20(23-10-4-11-26-15-16-5-12-25-13-6-16)24-18-17-7-14-27-19(17)21(18)8-2-3-9-21/h16-19H,2-15H2,1H3,(H2,22,23,24)
InChIKeyFZHPAARQSQKYTM-UHFFFAOYSA-N
XLogP2.33
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 52.33
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'}

Analyze 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109403190
1-butyl-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109401258
1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109393459
1-butyl-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109391511
2-methyl-1-pentyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109391423
2-methyl-1-(4-methylsulfanylbutyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109404002
2-methyl-1-(2-methylsulfanylethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109402606
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109393642
2-methyl-1-(2-phenylmethoxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109393777
1-(cyclooctylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642760
2-methyl-1-prop-2-enyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109391262
1-[2-(furan-2-yl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109402691

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine?
The IUPAC name of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine (CID 109404173) is 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine.
What is the SMILES notation for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine?
The canonical SMILES for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine is C/N=C(\NCCCOCC1CCOCC1)NC1C2CCOC2C12CCCC2.
What is the InChIKey of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine?
The InChIKey is FZHPAARQSQKYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O3/c1-22-20(23-10-4-11-26-15-16-5-12-25-13-6-16)24-18-17-7-14-27-19(17)21(18)8-2-3-9-21/h16-19H,2-15H2,1H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine?
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine has a molecular weight of 379.55 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine is sourced from PubChem (CID 109404173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).