ethyl 2-[[1-[2-[2-[[amino(hydroxy)methyl]amino]-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]acetate

C26H34ClFN4O5 — CID 143249143

About ethyl 2-[[1-[2-[2-[[amino(hydroxy)methyl]amino]-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]acetate

ethyl 2-[[1-[2-[2-[[amino(hydroxy)methyl]amino]-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]acetate (PubChem CID 143249143) has the molecular formula C26H34ClFN4O5 and a molecular weight of 537.03 g/mol. Its IUPAC name is ethyl 2-[[1-[2-[2-[[amino(hydroxy)methyl]amino]-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[1-[2-[2-[[amino(hydroxy)methyl]amino]-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]acetate
• PubChem CID: 143249143
• Molecular Formula: C26H34ClFN4O5
• Molecular Weight: 537.03 g/mol
• Exact Mass: 536.22
• IUPAC Name: ethyl 2-[[1-[2-[2-[[amino(hydroxy)methyl]amino]-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]acetate
• SMILES: CCOC(=O)CNCC1(Cc2ccc(F)cc2)CCN(C(=O)COc2ccc(Cl)cc2NC(N)O)CC1
• InChI: InChI=1S/C26H34ClFN4O5/c1-2-36-24(34)15-30-17-26(14-18-3-6-20(28)7-4-18)9-11-32(12-10-26)23(33)16-37-22-8-5-19(27)13-21(22)31-25(29)35/h3-8,13,25,30-31,35H,2,9-12,14-17,29H2,1H3
• InChIKey: ZGSBZYSJHWSWIS-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 126.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.03
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[2-[2-[[amino(hydroxy)methyl]amino]-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]acetate?

The IUPAC name of ethyl 2-[[1-[2-[2-[[amino(hydroxy)methyl]amino]-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]acetate (CID 143249143) is ethyl 2-[[1-[2-[2-[[amino(hydroxy)methyl]amino]-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]acetate.

What is the SMILES notation for ethyl 2-[[1-[2-[2-[[amino(hydroxy)methyl]amino]-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]acetate?

The canonical SMILES for ethyl 2-[[1-[2-[2-[[amino(hydroxy)methyl]amino]-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]acetate is CCOC(=O)CNCC1(Cc2ccc(F)cc2)CCN(C(=O)COc2ccc(Cl)cc2NC(N)O)CC1.

What is the InChIKey of ethyl 2-[[1-[2-[2-[[amino(hydroxy)methyl]amino]-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]acetate?

The InChIKey is ZGSBZYSJHWSWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClFN4O5/c1-2-36-24(34)15-30-17-26(14-18-3-6-20(28)7-4-18)9-11-32(12-10-26)23(33)16-37-22-8-5-19(27)13-21(22)31-25(29)35/h3-8,13,25,30-31,35H,2,9-12,14-17,29H2,1H3.

What are the key properties of ethyl 2-[[1-[2-[2-[[amino(hydroxy)methyl]amino]-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]acetate?

ethyl 2-[[1-[2-[2-[[amino(hydroxy)methyl]amino]-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]acetate has a molecular weight of 537.03 g/mol, XLogP of 2.51, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[1-[2-[2-[[amino(hydroxy)methyl]amino]-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]acetate is sourced from PubChem (CID 143249143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).