[3-[[[3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl-(2-methylpropyl)amino]-2-methyl-3-oxopropyl]amino]methyl]phenyl] acetate

C27H35ClN2O5 — CID 58080565

About [3-[[[3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl-(2-methylpropyl)amino]-2-methyl-3-oxopropyl]amino]methyl]phenyl] acetate

[3-[[[3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl-(2-methylpropyl)amino]-2-methyl-3-oxopropyl]amino]methyl]phenyl] acetate (PubChem CID 58080565) has the molecular formula C27H35ClN2O5 and a molecular weight of 503.04 g/mol. Its IUPAC name is [3-[[[3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl-(2-methylpropyl)amino]-2-methyl-3-oxopropyl]amino]methyl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[[[3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl-(2-methylpropyl)amino]-2-methyl-3-oxopropyl]amino]methyl]phenyl] acetate
• PubChem CID: 58080565
• Molecular Formula: C27H35ClN2O5
• Molecular Weight: 503.04 g/mol
• Exact Mass: 502.22
• IUPAC Name: [3-[[[3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl-(2-methylpropyl)amino]-2-methyl-3-oxopropyl]amino]methyl]phenyl] acetate
• SMILES: CC(=O)Oc1cccc(CNCC(C)C(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)CC(C)C)c1
• InChI: InChI=1S/C27H35ClN2O5/c1-18(2)16-30(17-22-12-24(28)26-25(13-22)33-9-6-10-34-26)27(32)19(3)14-29-15-21-7-5-8-23(11-21)35-20(4)31/h5,7-8,11-13,18-19,29H,6,9-10,14-17H2,1-4H3
• InChIKey: BBLQMLLCKXKXIF-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.04
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-[[[3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl-(2-methylpropyl)amino]-2-methyl-3-oxopropyl]amino]methyl]phenyl] acetate (CID 58080565) is [3-[[[3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl-(2-methylpropyl)amino]-2-methyl-3-oxopropyl]amino]methyl]phenyl] acetate.

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

The canonical SMILES for [3-[[[3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl-(2-methylpropyl)amino]-2-methyl-3-oxopropyl]amino]methyl]phenyl] acetate is CC(=O)Oc1cccc(CNCC(C)C(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)CC(C)C)c1.

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

The InChIKey is BBLQMLLCKXKXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN2O5/c1-18(2)16-30(17-22-12-24(28)26-25(13-22)33-9-6-10-34-26)27(32)19(3)14-29-15-21-7-5-8-23(11-21)35-20(4)31/h5,7-8,11-13,18-19,29H,6,9-10,14-17H2,1-4H3.

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

[3-[[[3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl-(2-methylpropyl)amino]-2-methyl-3-oxopropyl]amino]methyl]phenyl] acetate has a molecular weight of 503.04 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl-(2-methylpropyl)amino]-2-methyl-3-oxopropyl]amino]methyl]phenyl] acetate is sourced from PubChem (CID 58080565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).