2-[6-(4-cyclohexa-1,5-dien-1-ylbutoxy)hexyl-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethyl]amino]ethanol

C30H47NO4 — CID 142101512

IUPAC2-[6-(4-cyclohexa-1,5-dien-1-ylbutoxy)hexyl-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethyl]amino]ethanol
SMILESCC1(C)OCc2cc(CCN(CCO)CCCCCCOCCCCC3=CCCC=C3)ccc2O1
InChIInChI=1S/C30H47NO4/c1-30(2)34-25-28-24-27(15-16-29(28)35-30)17-19-31(20-21-32)18-9-3-4-10-22-33-23-11-8-14-26-12-6-5-7-13-26/h6,12-13,15-16,24,32H,3-5,7-11,14,17-23,25H2,1-2H3
InChIKeyPNYJRYWUGBIXSF-UHFFFAOYSA-N
MW485.71 g/mol
LogP6.19
Rot. Bonds17

About 2-[6-(4-cyclohexa-1,5-dien-1-ylbutoxy)hexyl-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethyl]amino]ethanol

2-[6-(4-cyclohexa-1,5-dien-1-ylbutoxy)hexyl-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethyl]amino]ethanol (PubChem CID 142101512) has the molecular formula C30H47NO4 and a molecular weight of 485.71 g/mol. Its IUPAC name is 2-[6-(4-cyclohexa-1,5-dien-1-ylbutoxy)hexyl-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethyl]amino]ethanol.

Molecular Properties

Compound Name2-[6-(4-cyclohexa-1,5-dien-1-ylbutoxy)hexyl-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethyl]amino]ethanol
PubChem CID142101512
Molecular FormulaC30H47NO4
Molecular Weight485.71 g/mol
Exact Mass485.35
IUPAC Name2-[6-(4-cyclohexa-1,5-dien-1-ylbutoxy)hexyl-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethyl]amino]ethanol
SMILESCC1(C)OCc2cc(CCN(CCO)CCCCCCOCCCCC3=CCCC=C3)ccc2O1
InChIInChI=1S/C30H47NO4/c1-30(2)34-25-28-24-27(15-16-29(28)35-30)17-19-31(20-21-32)18-9-3-4-10-22-33-23-11-8-14-26-12-6-5-7-13-26/h6,12-13,15-16,24,32H,3-5,7-11,14,17-23,25H2,1-2H3
InChIKeyPNYJRYWUGBIXSF-UHFFFAOYSA-N
XLogP6.19
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.71
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[6-(4-cyclohexa-1,5-dien-1-ylbutoxy)hexyl-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethyl]amino]ethanol 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 2-[6-(4-cyclohexa-1,5-dien-1-ylbutoxy)hexyl-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethyl]amino]ethanol?
The IUPAC name of 2-[6-(4-cyclohexa-1,5-dien-1-ylbutoxy)hexyl-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethyl]amino]ethanol (CID 142101512) is 2-[6-(4-cyclohexa-1,5-dien-1-ylbutoxy)hexyl-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethyl]amino]ethanol.
What is the SMILES notation for 2-[6-(4-cyclohexa-1,5-dien-1-ylbutoxy)hexyl-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethyl]amino]ethanol?
The canonical SMILES for 2-[6-(4-cyclohexa-1,5-dien-1-ylbutoxy)hexyl-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethyl]amino]ethanol is CC1(C)OCc2cc(CCN(CCO)CCCCCCOCCCCC3=CCCC=C3)ccc2O1.
What is the InChIKey of 2-[6-(4-cyclohexa-1,5-dien-1-ylbutoxy)hexyl-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethyl]amino]ethanol?
The InChIKey is PNYJRYWUGBIXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47NO4/c1-30(2)34-25-28-24-27(15-16-29(28)35-30)17-19-31(20-21-32)18-9-3-4-10-22-33-23-11-8-14-26-12-6-5-7-13-26/h6,12-13,15-16,24,32H,3-5,7-11,14,17-23,25H2,1-2H3.
What are the key properties of 2-[6-(4-cyclohexa-1,5-dien-1-ylbutoxy)hexyl-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethyl]amino]ethanol?
2-[6-(4-cyclohexa-1,5-dien-1-ylbutoxy)hexyl-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethyl]amino]ethanol has a molecular weight of 485.71 g/mol, XLogP of 6.19, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-cyclohexa-1,5-dien-1-ylbutoxy)hexyl-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethyl]amino]ethanol is sourced from PubChem (CID 142101512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).