N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[2,3-dihydro-1-benzofuran-7-yl(methyl)amino]-2-methyl-N-(2-methylpropyl)propanamide

C27H35ClN2O4 — CID 66726333

About N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[2,3-dihydro-1-benzofuran-7-yl(methyl)amino]-2-methyl-N-(2-methylpropyl)propanamide

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[2,3-dihydro-1-benzofuran-7-yl(methyl)amino]-2-methyl-N-(2-methylpropyl)propanamide (PubChem CID 66726333) has the molecular formula C27H35ClN2O4 and a molecular weight of 487.04 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[2,3-dihydro-1-benzofuran-7-yl(methyl)amino]-2-methyl-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[2,3-dihydro-1-benzofuran-7-yl(methyl)amino]-2-methyl-N-(2-methylpropyl)propanamide
• PubChem CID: 66726333
• Molecular Formula: C27H35ClN2O4
• Molecular Weight: 487.04 g/mol
• Exact Mass: 486.23
• IUPAC Name: N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[2,3-dihydro-1-benzofuran-7-yl(methyl)amino]-2-methyl-N-(2-methylpropyl)propanamide
• SMILES: CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)C(C)CN(C)c1cccc2c1OCC2
• InChI: InChI=1S/C27H35ClN2O4/c1-18(2)15-30(17-20-13-22(28)26-24(14-20)32-10-6-11-33-26)27(31)19(3)16-29(4)23-8-5-7-21-9-12-34-25(21)23/h5,7-8,13-14,18-19H,6,9-12,15-17H2,1-4H3
• InChIKey: HQAIELBEKHFQHT-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 51.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.04
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[2,3-dihydro-1-benzofuran-7-yl(methyl)amino]-2-methyl-N-(2-methylpropyl)propanamide?

The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[2,3-dihydro-1-benzofuran-7-yl(methyl)amino]-2-methyl-N-(2-methylpropyl)propanamide (CID 66726333) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[2,3-dihydro-1-benzofuran-7-yl(methyl)amino]-2-methyl-N-(2-methylpropyl)propanamide.

What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[2,3-dihydro-1-benzofuran-7-yl(methyl)amino]-2-methyl-N-(2-methylpropyl)propanamide?

The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[2,3-dihydro-1-benzofuran-7-yl(methyl)amino]-2-methyl-N-(2-methylpropyl)propanamide is CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)C(C)CN(C)c1cccc2c1OCC2.

What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[2,3-dihydro-1-benzofuran-7-yl(methyl)amino]-2-methyl-N-(2-methylpropyl)propanamide?

The InChIKey is HQAIELBEKHFQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN2O4/c1-18(2)15-30(17-20-13-22(28)26-24(14-20)32-10-6-11-33-26)27(31)19(3)16-29(4)23-8-5-7-21-9-12-34-25(21)23/h5,7-8,13-14,18-19H,6,9-12,15-17H2,1-4H3.

What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[2,3-dihydro-1-benzofuran-7-yl(methyl)amino]-2-methyl-N-(2-methylpropyl)propanamide?

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[2,3-dihydro-1-benzofuran-7-yl(methyl)amino]-2-methyl-N-(2-methylpropyl)propanamide has a molecular weight of 487.04 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[2,3-dihydro-1-benzofuran-7-yl(methyl)amino]-2-methyl-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 66726333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).