[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] (2S,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate

C30H34N2O5 — CID 92948856

About [2-[bis(2-methoxyethyl)amino]-2-oxoethyl] (2S,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate

[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] (2S,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 92948856) has the molecular formula C30H34N2O5 and a molecular weight of 502.61 g/mol. Its IUPAC name is [2-[bis(2-methoxyethyl)amino]-2-oxoethyl] (2S,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

• Compound Name: [2-[bis(2-methoxyethyl)amino]-2-oxoethyl] (2S,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
• PubChem CID: 92948856
• Molecular Formula: C30H34N2O5
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.25
• IUPAC Name: [2-[bis(2-methoxyethyl)amino]-2-oxoethyl] (2S,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
• SMILES: COCCN(CCOC)C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)C[C@H](C)C2
• InChI: InChI=1S/C30H34N2O5/c1-21-17-23(19-22-9-5-4-6-10-22)29-25(18-21)28(24-11-7-8-12-26(24)31-29)30(34)37-20-27(33)32(13-15-35-2)14-16-36-3/h4-12,19,21H,13-18,20H2,1-3H3/b23-19-/t21-/m0/s1
• InChIKey: RYRYNBUNLCFZFO-HFBCPUAESA-N
• XLogP: 4.64
• TPSA: 77.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-methoxyethyl)amino]-2-oxoethyl] (2S,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?

The IUPAC name of [2-[bis(2-methoxyethyl)amino]-2-oxoethyl] (2S,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate (CID 92948856) is [2-[bis(2-methoxyethyl)amino]-2-oxoethyl] (2S,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate.

What is the SMILES notation for [2-[bis(2-methoxyethyl)amino]-2-oxoethyl] (2S,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?

The canonical SMILES for [2-[bis(2-methoxyethyl)amino]-2-oxoethyl] (2S,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate is COCCN(CCOC)C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)C[C@H](C)C2.

What is the InChIKey of [2-[bis(2-methoxyethyl)amino]-2-oxoethyl] (2S,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?

The InChIKey is RYRYNBUNLCFZFO-HFBCPUAESA-N. The full InChI is InChI=1S/C30H34N2O5/c1-21-17-23(19-22-9-5-4-6-10-22)29-25(18-21)28(24-11-7-8-12-26(24)31-29)30(34)37-20-27(33)32(13-15-35-2)14-16-36-3/h4-12,19,21H,13-18,20H2,1-3H3/b23-19-/t21-/m0/s1.

What are the key properties of [2-[bis(2-methoxyethyl)amino]-2-oxoethyl] (2S,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?

[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] (2S,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 502.61 g/mol, XLogP of 4.64, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[bis(2-methoxyethyl)amino]-2-oxoethyl] (2S,4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 92948856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).