ethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate

C26H35ClN4O5 — CID 11376325

About ethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate

ethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate (PubChem CID 11376325) has the molecular formula C26H35ClN4O5 and a molecular weight of 519.04 g/mol. Its IUPAC name is ethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate
• PubChem CID: 11376325
• Molecular Formula: C26H35ClN4O5
• Molecular Weight: 519.04 g/mol
• Exact Mass: 518.23
• IUPAC Name: ethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate
• SMILES: CCOC(=O)c1ccc(CNCCN2CC[C@@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@@H](OC)C2)cc1
• InChI: InChI=1S/C26H35ClN4O5/c1-4-36-26(33)18-7-5-17(6-8-18)15-29-10-12-31-11-9-22(24(16-31)35-3)30-25(32)19-13-20(27)21(28)14-23(19)34-2/h5-8,13-14,22,24,29H,4,9-12,15-16,28H2,1-3H3,(H,30,32)/t22-,24+/m1/s1
• InChIKey: JWPHDQPWKAYMAI-VWNXMTODSA-N
• XLogP: 2.72
• TPSA: 115.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.04
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate?

The IUPAC name of ethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate (CID 11376325) is ethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate.

What is the SMILES notation for ethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate?

The canonical SMILES for ethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate is CCOC(=O)c1ccc(CNCCN2CC[C@@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@@H](OC)C2)cc1.

What is the InChIKey of ethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate?

The InChIKey is JWPHDQPWKAYMAI-VWNXMTODSA-N. The full InChI is InChI=1S/C26H35ClN4O5/c1-4-36-26(33)18-7-5-17(6-8-18)15-29-10-12-31-11-9-22(24(16-31)35-3)30-25(32)19-13-20(27)21(28)14-23(19)34-2/h5-8,13-14,22,24,29H,4,9-12,15-16,28H2,1-3H3,(H,30,32)/t22-,24+/m1/s1.

What are the key properties of ethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate?

ethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate has a molecular weight of 519.04 g/mol, XLogP of 2.72, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]benzoate is sourced from PubChem (CID 11376325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).