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

C27H36ClN5O6 — CID 11168982

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

2-(dimethylamino)ethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate (PubChem CID 11168982) has the molecular formula C27H36ClN5O6 and a molecular weight of 562.07 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: 2-(dimethylamino)ethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate
• PubChem CID: 11168982
• Molecular Formula: C27H36ClN5O6
• Molecular Weight: 562.07 g/mol
• Exact Mass: 561.24
• IUPAC Name: 2-(dimethylamino)ethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate
• SMILES: COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CC(=O)Nc2ccc(C(=O)OCCN(C)C)cc2)C[C@@H]1OC
• InChI: InChI=1S/C27H36ClN5O6/c1-32(2)11-12-39-27(36)17-5-7-18(8-6-17)30-25(34)16-33-10-9-22(24(15-33)38-4)31-26(35)19-13-20(28)21(29)14-23(19)37-3/h5-8,13-14,22,24H,9-12,15-16,29H2,1-4H3,(H,30,34)(H,31,35)/t22-,24+/m1/s1
• InChIKey: GKRTWAGWXQERCV-VWNXMTODSA-N
• XLogP: 2.11
• TPSA: 135.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.07
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(dimethylamino)ethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate (CID 11168982) is 2-(dimethylamino)ethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate.

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

The canonical SMILES for 2-(dimethylamino)ethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate is COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CC(=O)Nc2ccc(C(=O)OCCN(C)C)cc2)C[C@@H]1OC.

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

The InChIKey is GKRTWAGWXQERCV-VWNXMTODSA-N. The full InChI is InChI=1S/C27H36ClN5O6/c1-32(2)11-12-39-27(36)17-5-7-18(8-6-17)30-25(34)16-33-10-9-22(24(15-33)38-4)31-26(35)19-13-20(28)21(29)14-23(19)37-3/h5-8,13-14,22,24H,9-12,15-16,29H2,1-4H3,(H,30,34)(H,31,35)/t22-,24+/m1/s1.

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

2-(dimethylamino)ethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate has a molecular weight of 562.07 g/mol, XLogP of 2.11, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)ethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 11168982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).