4-[2-[4-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]phenyl]ethynyl]-N-methylaniline

C24H28N2O3 — CID 144998068

IUPAC4-[2-[4-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]phenyl]ethynyl]-N-methylaniline
SMILESCNc1ccc(C#Cc2ccc(OCCCN3CC4OCCOC4C3)cc2)cc1
InChIInChI=1S/C24H28N2O3/c1-25-21-9-5-19(6-10-21)3-4-20-7-11-22(12-8-20)27-14-2-13-26-17-23-24(18-26)29-16-15-28-23/h5-12,23-25H,2,13-18H2,1H3
InChIKeyBTBLXQCVHUNLSL-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.00
Rot. Bonds6

About 4-[2-[4-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]phenyl]ethynyl]-N-methylaniline

4-[2-[4-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]phenyl]ethynyl]-N-methylaniline (PubChem CID 144998068) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 4-[2-[4-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]phenyl]ethynyl]-N-methylaniline.

Molecular Properties

Compound Name4-[2-[4-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]phenyl]ethynyl]-N-methylaniline
PubChem CID144998068
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name4-[2-[4-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]phenyl]ethynyl]-N-methylaniline
SMILESCNc1ccc(C#Cc2ccc(OCCCN3CC4OCCOC4C3)cc2)cc1
InChIInChI=1S/C24H28N2O3/c1-25-21-9-5-19(6-10-21)3-4-20-7-11-22(12-8-20)27-14-2-13-26-17-23-24(18-26)29-16-15-28-23/h5-12,23-25H,2,13-18H2,1H3
InChIKeyBTBLXQCVHUNLSL-UHFFFAOYSA-N
XLogP3.00
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[4-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]phenyl]ethynyl]-N-methylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]phenyl]ethynyl]-N-methylaniline?
The IUPAC name of 4-[2-[4-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]phenyl]ethynyl]-N-methylaniline (CID 144998068) is 4-[2-[4-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]phenyl]ethynyl]-N-methylaniline.
What is the SMILES notation for 4-[2-[4-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]phenyl]ethynyl]-N-methylaniline?
The canonical SMILES for 4-[2-[4-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]phenyl]ethynyl]-N-methylaniline is CNc1ccc(C#Cc2ccc(OCCCN3CC4OCCOC4C3)cc2)cc1.
What is the InChIKey of 4-[2-[4-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]phenyl]ethynyl]-N-methylaniline?
The InChIKey is BTBLXQCVHUNLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-25-21-9-5-19(6-10-21)3-4-20-7-11-22(12-8-20)27-14-2-13-26-17-23-24(18-26)29-16-15-28-23/h5-12,23-25H,2,13-18H2,1H3.
What are the key properties of 4-[2-[4-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]phenyl]ethynyl]-N-methylaniline?
4-[2-[4-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]phenyl]ethynyl]-N-methylaniline has a molecular weight of 392.50 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]phenyl]ethynyl]-N-methylaniline is sourced from PubChem (CID 144998068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).