[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-2H-quinolin-1-yl]-[4-[(2-hydroxyethylamino)methyl]phenyl]methanone

C27H28N2O4 — CID 164613785

About [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-2H-quinolin-1-yl]-[4-[(2-hydroxyethylamino)methyl]phenyl]methanone

[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-2H-quinolin-1-yl]-[4-[(2-hydroxyethylamino)methyl]phenyl]methanone (PubChem CID 164613785) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-2H-quinolin-1-yl]-[4-[(2-hydroxyethylamino)methyl]phenyl]methanone.

Molecular Properties

• Compound Name: [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-2H-quinolin-1-yl]-[4-[(2-hydroxyethylamino)methyl]phenyl]methanone
• PubChem CID: 164613785
• Molecular Formula: C27H28N2O4
• Molecular Weight: 444.53 g/mol
• Exact Mass: 444.20
• IUPAC Name: [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-2H-quinolin-1-yl]-[4-[(2-hydroxyethylamino)methyl]phenyl]methanone
• SMILES: O=C(c1ccc(CNCCO)cc1)N1CCCc2c(-c3ccc4c(c3)OCCO4)cccc21
• InChI: InChI=1S/C27H28N2O4/c30-14-12-28-18-19-6-8-20(9-7-19)27(31)29-13-2-4-23-22(3-1-5-24(23)29)21-10-11-25-26(17-21)33-16-15-32-25/h1,3,5-11,17,28,30H,2,4,12-16,18H2
• InChIKey: DHVHCRYHUXVBAX-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.53
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-2H-quinolin-1-yl]-[4-[(2-hydroxyethylamino)methyl]phenyl]methanone?

The IUPAC name of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-2H-quinolin-1-yl]-[4-[(2-hydroxyethylamino)methyl]phenyl]methanone (CID 164613785) is [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-2H-quinolin-1-yl]-[4-[(2-hydroxyethylamino)methyl]phenyl]methanone.

What is the SMILES notation for [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-2H-quinolin-1-yl]-[4-[(2-hydroxyethylamino)methyl]phenyl]methanone?

The canonical SMILES for [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-2H-quinolin-1-yl]-[4-[(2-hydroxyethylamino)methyl]phenyl]methanone is O=C(c1ccc(CNCCO)cc1)N1CCCc2c(-c3ccc4c(c3)OCCO4)cccc21.

What is the InChIKey of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-2H-quinolin-1-yl]-[4-[(2-hydroxyethylamino)methyl]phenyl]methanone?

The InChIKey is DHVHCRYHUXVBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c30-14-12-28-18-19-6-8-20(9-7-19)27(31)29-13-2-4-23-22(3-1-5-24(23)29)21-10-11-25-26(17-21)33-16-15-32-25/h1,3,5-11,17,28,30H,2,4,12-16,18H2.

What are the key properties of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-2H-quinolin-1-yl]-[4-[(2-hydroxyethylamino)methyl]phenyl]methanone?

[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-2H-quinolin-1-yl]-[4-[(2-hydroxyethylamino)methyl]phenyl]methanone has a molecular weight of 444.53 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-2H-quinolin-1-yl]-[4-[(2-hydroxyethylamino)methyl]phenyl]methanone is sourced from PubChem (CID 164613785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).