methyl 2-[benzyl-[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]amino]acetate

C21H23ClN2O5 — CID 55993999

About methyl 2-[benzyl-[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]amino]acetate

methyl 2-[benzyl-[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]amino]acetate (PubChem CID 55993999) has the molecular formula C21H23ClN2O5 and a molecular weight of 418.88 g/mol. Its IUPAC name is methyl 2-[benzyl-[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[benzyl-[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]amino]acetate
• PubChem CID: 55993999
• Molecular Formula: C21H23ClN2O5
• Molecular Weight: 418.88 g/mol
• Exact Mass: 418.13
• IUPAC Name: methyl 2-[benzyl-[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]amino]acetate
• SMILES: COC(=O)CN(CC(=O)Nc1cc2c(cc1Cl)OCCCO2)Cc1ccccc1
• InChI: InChI=1S/C21H23ClN2O5/c1-27-21(26)14-24(12-15-6-3-2-4-7-15)13-20(25)23-17-11-19-18(10-16(17)22)28-8-5-9-29-19/h2-4,6-7,10-11H,5,8-9,12-14H2,1H3,(H,23,25)
• InChIKey: UDPMMJDNTFACJS-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.88
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzyl-[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]amino]acetate?

The IUPAC name of methyl 2-[benzyl-[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]amino]acetate (CID 55993999) is methyl 2-[benzyl-[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]amino]acetate.

What is the SMILES notation for methyl 2-[benzyl-[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]amino]acetate?

The canonical SMILES for methyl 2-[benzyl-[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]amino]acetate is COC(=O)CN(CC(=O)Nc1cc2c(cc1Cl)OCCCO2)Cc1ccccc1.

What is the InChIKey of methyl 2-[benzyl-[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]amino]acetate?

The InChIKey is UDPMMJDNTFACJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O5/c1-27-21(26)14-24(12-15-6-3-2-4-7-15)13-20(25)23-17-11-19-18(10-16(17)22)28-8-5-9-29-19/h2-4,6-7,10-11H,5,8-9,12-14H2,1H3,(H,23,25).

What are the key properties of methyl 2-[benzyl-[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]amino]acetate?

methyl 2-[benzyl-[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]amino]acetate has a molecular weight of 418.88 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[benzyl-[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]amino]acetate is sourced from PubChem (CID 55993999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).