1-benzyl-4,4-diethoxy-2,3,4a,5,6,7,8,8a-octahydroquinoline

C20H31NO2 — CID 66580403

IUPAC1-benzyl-4,4-diethoxy-2,3,4a,5,6,7,8,8a-octahydroquinoline
SMILESCCOC1(OCC)CCN(Cc2ccccc2)C2CCCCC21
InChIInChI=1S/C20H31NO2/c1-3-22-20(23-4-2)14-15-21(16-17-10-6-5-7-11-17)19-13-9-8-12-18(19)20/h5-7,10-11,18-19H,3-4,8-9,12-16H2,1-2H3
InChIKeyIVYASNQHDQLUQJ-UHFFFAOYSA-N
MW317.47 g/mol
LogP4.22
Rot. Bonds6

About 1-benzyl-4,4-diethoxy-2,3,4a,5,6,7,8,8a-octahydroquinoline

1-benzyl-4,4-diethoxy-2,3,4a,5,6,7,8,8a-octahydroquinoline (PubChem CID 66580403) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is 1-benzyl-4,4-diethoxy-2,3,4a,5,6,7,8,8a-octahydroquinoline.

Molecular Properties

Compound Name1-benzyl-4,4-diethoxy-2,3,4a,5,6,7,8,8a-octahydroquinoline
PubChem CID66580403
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name1-benzyl-4,4-diethoxy-2,3,4a,5,6,7,8,8a-octahydroquinoline
SMILESCCOC1(OCC)CCN(Cc2ccccc2)C2CCCCC21
InChIInChI=1S/C20H31NO2/c1-3-22-20(23-4-2)14-15-21(16-17-10-6-5-7-11-17)19-13-9-8-12-18(19)20/h5-7,10-11,18-19H,3-4,8-9,12-16H2,1-2H3
InChIKeyIVYASNQHDQLUQJ-UHFFFAOYSA-N
XLogP4.22
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-benzyl-4,4-diethoxy-2,3,4a,5,6,7,8,8a-octahydroquinoline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4,4-diethoxy-2,3,4a,5,6,7,8,8a-octahydroquinoline?
The IUPAC name of 1-benzyl-4,4-diethoxy-2,3,4a,5,6,7,8,8a-octahydroquinoline (CID 66580403) is 1-benzyl-4,4-diethoxy-2,3,4a,5,6,7,8,8a-octahydroquinoline.
What is the SMILES notation for 1-benzyl-4,4-diethoxy-2,3,4a,5,6,7,8,8a-octahydroquinoline?
The canonical SMILES for 1-benzyl-4,4-diethoxy-2,3,4a,5,6,7,8,8a-octahydroquinoline is CCOC1(OCC)CCN(Cc2ccccc2)C2CCCCC21.
What is the InChIKey of 1-benzyl-4,4-diethoxy-2,3,4a,5,6,7,8,8a-octahydroquinoline?
The InChIKey is IVYASNQHDQLUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2/c1-3-22-20(23-4-2)14-15-21(16-17-10-6-5-7-11-17)19-13-9-8-12-18(19)20/h5-7,10-11,18-19H,3-4,8-9,12-16H2,1-2H3.
What are the key properties of 1-benzyl-4,4-diethoxy-2,3,4a,5,6,7,8,8a-octahydroquinoline?
1-benzyl-4,4-diethoxy-2,3,4a,5,6,7,8,8a-octahydroquinoline has a molecular weight of 317.47 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4,4-diethoxy-2,3,4a,5,6,7,8,8a-octahydroquinoline is sourced from PubChem (CID 66580403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).