3-[benzyl(methyl)amino]-N-[(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)propanamide

C25H34N2O4 — CID 70876263

About 3-[benzyl(methyl)amino]-N-[(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)propanamide

3-[benzyl(methyl)amino]-N-[(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)propanamide (PubChem CID 70876263) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-N-[(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: 3-[benzyl(methyl)amino]-N-[(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)propanamide
• PubChem CID: 70876263
• Molecular Formula: C25H34N2O4
• Molecular Weight: 426.56 g/mol
• Exact Mass: 426.25
• IUPAC Name: 3-[benzyl(methyl)amino]-N-[(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)propanamide
• SMILES: CC(C)CN(Cc1cc(O)c2c(c1)OCCCO2)C(=O)CCN(C)Cc1ccccc1
• InChI: InChI=1S/C25H34N2O4/c1-19(2)16-27(24(29)10-11-26(3)17-20-8-5-4-6-9-20)18-21-14-22(28)25-23(15-21)30-12-7-13-31-25/h4-6,8-9,14-15,19,28H,7,10-13,16-18H2,1-3H3
• InChIKey: QBERNNBXZCWASH-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.56
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-N-[(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)propanamide?

The IUPAC name of 3-[benzyl(methyl)amino]-N-[(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)propanamide (CID 70876263) is 3-[benzyl(methyl)amino]-N-[(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)propanamide.

What is the SMILES notation for 3-[benzyl(methyl)amino]-N-[(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)propanamide?

The canonical SMILES for 3-[benzyl(methyl)amino]-N-[(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)propanamide is CC(C)CN(Cc1cc(O)c2c(c1)OCCCO2)C(=O)CCN(C)Cc1ccccc1.

What is the InChIKey of 3-[benzyl(methyl)amino]-N-[(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)propanamide?

The InChIKey is QBERNNBXZCWASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-19(2)16-27(24(29)10-11-26(3)17-20-8-5-4-6-9-20)18-21-14-22(28)25-23(15-21)30-12-7-13-31-25/h4-6,8-9,14-15,19,28H,7,10-13,16-18H2,1-3H3.

What are the key properties of 3-[benzyl(methyl)amino]-N-[(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)propanamide?

3-[benzyl(methyl)amino]-N-[(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)propanamide has a molecular weight of 426.56 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[benzyl(methyl)amino]-N-[(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 70876263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).