4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]-2,3-diethylbenzoic acid;hydrochloride

C28H40Cl2N4O5 — CID 142757081

About 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]-2,3-diethylbenzoic acid;hydrochloride

4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]-2,3-diethylbenzoic acid;hydrochloride (PubChem CID 142757081) has the molecular formula C28H40Cl2N4O5 and a molecular weight of 583.56 g/mol. Its IUPAC name is 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]-2,3-diethylbenzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]-2,3-diethylbenzoic acid;hydrochloride
• PubChem CID: 142757081
• Molecular Formula: C28H40Cl2N4O5
• Molecular Weight: 583.56 g/mol
• Exact Mass: 582.24
• IUPAC Name: 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]-2,3-diethylbenzoic acid;hydrochloride
• SMILES: CCc1c(CNCCN2CCC(NC(=O)c3cc(Cl)c(N)cc3OC)[C@@H](OC)C2)ccc(C(=O)O)c1CC.Cl
• InChI: InChI=1S/C28H39ClN4O5.ClH/c1-5-18-17(7-8-20(28(35)36)19(18)6-2)15-31-10-12-33-11-9-24(26(16-33)38-4)32-27(34)21-13-22(29)23(30)14-25(21)37-3;/h7-8,13-14,24,26,31H,5-6,9-12,15-16,30H2,1-4H3,(H,32,34)(H,35,36);1H/t24?,26-;/m0./s1
• InChIKey: WSIVELXUSMJFFD-YYDIRSKFSA-N
• XLogP: 3.78
• TPSA: 126.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.56
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]-2,3-diethylbenzoic acid;hydrochloride?

The IUPAC name of 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]-2,3-diethylbenzoic acid;hydrochloride (CID 142757081) is 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]-2,3-diethylbenzoic acid;hydrochloride.

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

The canonical SMILES for 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]-2,3-diethylbenzoic acid;hydrochloride is CCc1c(CNCCN2CCC(NC(=O)c3cc(Cl)c(N)cc3OC)[C@@H](OC)C2)ccc(C(=O)O)c1CC.Cl.

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

The InChIKey is WSIVELXUSMJFFD-YYDIRSKFSA-N. The full InChI is InChI=1S/C28H39ClN4O5.ClH/c1-5-18-17(7-8-20(28(35)36)19(18)6-2)15-31-10-12-33-11-9-24(26(16-33)38-4)32-27(34)21-13-22(29)23(30)14-25(21)37-3;/h7-8,13-14,24,26,31H,5-6,9-12,15-16,30H2,1-4H3,(H,32,34)(H,35,36);1H/t24?,26-;/m0./s1.

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

4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]-2,3-diethylbenzoic acid;hydrochloride has a molecular weight of 583.56 g/mol, XLogP of 3.78, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylamino]methyl]-2,3-diethylbenzoic acid;hydrochloride is sourced from PubChem (CID 142757081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).