1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine

C21H40N4O — CID 109400949

IUPAC1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NC1C2CCOC2C12CCCC2
InChIInChI=1S/C21H40N4O/c1-5-25(6-2)14-9-10-16(3)23-20(22-4)24-18-17-11-15-26-19(17)21(18)12-7-8-13-21/h16-19H,5-15H2,1-4H3,(H2,22,23,24)
InChIKeyJBKWNEWAKDPQDF-UHFFFAOYSA-N
MW364.58 g/mol
LogP3.01
Rot. Bonds8

About 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine

1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine (PubChem CID 109400949) has the molecular formula C21H40N4O and a molecular weight of 364.58 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
PubChem CID109400949
Molecular FormulaC21H40N4O
Molecular Weight364.58 g/mol
Exact Mass364.32
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NC1C2CCOC2C12CCCC2
InChIInChI=1S/C21H40N4O/c1-5-25(6-2)14-9-10-16(3)23-20(22-4)24-18-17-11-15-26-19(17)21(18)12-7-8-13-21/h16-19H,5-15H2,1-4H3,(H2,22,23,24)
InChIKeyJBKWNEWAKDPQDF-UHFFFAOYSA-N
XLogP3.01
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.58
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[5-(diethylamino)pentan-2-yl]-2-methyl-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

2-ethyl-1-propan-2-yl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109401100
1-butan-2-yl-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109400614
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
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-(6-methylheptan-2-yl)guanidine
CID 111755990
3-(diethylaminomethyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpyrrolidine-1-carboximidamide
CID 109406238
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-prop-2-enyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109391262
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109406800
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109403190
1-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109402479
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111755941

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine (CID 109400949) is 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine is CCN(CC)CCCC(C)N/C(=N\C)NC1C2CCOC2C12CCCC2.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine?
The InChIKey is JBKWNEWAKDPQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O/c1-5-25(6-2)14-9-10-16(3)23-20(22-4)24-18-17-11-15-26-19(17)21(18)12-7-8-13-21/h16-19H,5-15H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine?
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine has a molecular weight of 364.58 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine is sourced from PubChem (CID 109400949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).