1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)methyl]piperidin-4-amine

C24H28N2O4 — CID 15389369

IUPAC1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)methyl]piperidin-4-amine
SMILESCOc1cc2c(cc1OC)C(CNC1CCN(c3cccc4c3OCCO4)CC1)=C2
InChIInChI=1S/C24H28N2O4/c1-27-22-13-16-12-17(19(16)14-23(22)28-2)15-25-18-6-8-26(9-7-18)20-4-3-5-21-24(20)30-11-10-29-21/h3-5,12-14,18,25H,6-11,15H2,1-2H3
InChIKeyMUBGRBXKGIFFDT-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.59
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)methyl]piperidin-4-amine

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)methyl]piperidin-4-amine (PubChem CID 15389369) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)methyl]piperidin-4-amine
PubChem CID15389369
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)methyl]piperidin-4-amine
SMILESCOc1cc2c(cc1OC)C(CNC1CCN(c3cccc4c3OCCO4)CC1)=C2
InChIInChI=1S/C24H28N2O4/c1-27-22-13-16-12-17(19(16)14-23(22)28-2)15-25-18-6-8-26(9-7-18)20-4-3-5-21-24(20)30-11-10-29-21/h3-5,12-14,18,25H,6-11,15H2,1-2H3
InChIKeyMUBGRBXKGIFFDT-UHFFFAOYSA-N
XLogP3.59
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)methyl]piperidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)methyl]piperidin-4-amine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)methyl]piperidin-4-amine (CID 15389369) is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)methyl]piperidin-4-amine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)methyl]piperidin-4-amine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)methyl]piperidin-4-amine is COc1cc2c(cc1OC)C(CNC1CCN(c3cccc4c3OCCO4)CC1)=C2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)methyl]piperidin-4-amine?
The InChIKey is MUBGRBXKGIFFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-27-22-13-16-12-17(19(16)14-23(22)28-2)15-25-18-6-8-26(9-7-18)20-4-3-5-21-24(20)30-11-10-29-21/h3-5,12-14,18,25H,6-11,15H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)methyl]piperidin-4-amine?
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)methyl]piperidin-4-amine has a molecular weight of 408.50 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)methyl]piperidin-4-amine is sourced from PubChem (CID 15389369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).