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

C28H37ClN2O3 — CID 66726441

About N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[2,3-dihydro-1H-inden-4-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-1H-inden-4-yl(methyl)amino]-2-methyl-N-(2-methylpropyl)propanamide (PubChem CID 66726441) has the molecular formula C28H37ClN2O3 and a molecular weight of 485.07 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[2,3-dihydro-1H-inden-4-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-1H-inden-4-yl(methyl)amino]-2-methyl-N-(2-methylpropyl)propanamide
• PubChem CID: 66726441
• Molecular Formula: C28H37ClN2O3
• Molecular Weight: 485.07 g/mol
• Exact Mass: 484.25
• IUPAC Name: N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[2,3-dihydro-1H-inden-4-yl(methyl)amino]-2-methyl-N-(2-methylpropyl)propanamide
• SMILES: CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)C(C)CN(C)c1cccc2c1CCC2
• InChI: InChI=1S/C28H37ClN2O3/c1-19(2)16-31(18-21-14-24(29)27-26(15-21)33-12-7-13-34-27)28(32)20(3)17-30(4)25-11-6-9-22-8-5-10-23(22)25/h6,9,11,14-15,19-20H,5,7-8,10,12-13,16-18H2,1-4H3
• InChIKey: DSBLKAAWWXPONH-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.07
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-1H-inden-4-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-1H-inden-4-yl(methyl)amino]-2-methyl-N-(2-methylpropyl)propanamide (CID 66726441) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[2,3-dihydro-1H-inden-4-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-1H-inden-4-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-1H-inden-4-yl(methyl)amino]-2-methyl-N-(2-methylpropyl)propanamide is CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)C(C)CN(C)c1cccc2c1CCC2.

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

The InChIKey is DSBLKAAWWXPONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN2O3/c1-19(2)16-31(18-21-14-24(29)27-26(15-21)33-12-7-13-34-27)28(32)20(3)17-30(4)25-11-6-9-22-8-5-10-23(22)25/h6,9,11,14-15,19-20H,5,7-8,10,12-13,16-18H2,1-4H3.

What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[2,3-dihydro-1H-inden-4-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-1H-inden-4-yl(methyl)amino]-2-methyl-N-(2-methylpropyl)propanamide has a molecular weight of 485.07 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 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-1H-inden-4-yl(methyl)amino]-2-methyl-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 66726441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).