4-amino-5-chloro-N-[1-[3-(3-ethyl-2-oxobenzimidazol-1-yl)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate

C26H36ClN5O5 — CID 19994838

About 4-amino-5-chloro-N-[1-[3-(3-ethyl-2-oxobenzimidazol-1-yl)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate

4-amino-5-chloro-N-[1-[3-(3-ethyl-2-oxobenzimidazol-1-yl)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate (PubChem CID 19994838) has the molecular formula C26H36ClN5O5 and a molecular weight of 534.06 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[1-[3-(3-ethyl-2-oxobenzimidazol-1-yl)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate.

Molecular Properties

• Compound Name: 4-amino-5-chloro-N-[1-[3-(3-ethyl-2-oxobenzimidazol-1-yl)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate
• PubChem CID: 19994838
• Molecular Formula: C26H36ClN5O5
• Molecular Weight: 534.06 g/mol
• Exact Mass: 533.24
• IUPAC Name: 4-amino-5-chloro-N-[1-[3-(3-ethyl-2-oxobenzimidazol-1-yl)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate
• SMILES: CCn1c(=O)n(CCCN2CCC(NC(=O)c3cc(Cl)c(N)cc3OC)C(OC)C2)c2ccccc21.O
• InChI: InChI=1S/C26H34ClN5O4.H2O/c1-4-31-21-8-5-6-9-22(21)32(26(31)34)12-7-11-30-13-10-20(24(16-30)36-3)29-25(33)17-14-18(27)19(28)15-23(17)35-2;/h5-6,8-9,14-15,20,24H,4,7,10-13,16,28H2,1-3H3,(H,29,33);1H2
• InChIKey: ZOXSJLKFPSGEOB-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 135.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.06
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-[1-[3-(3-ethyl-2-oxobenzimidazol-1-yl)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate?

The IUPAC name of 4-amino-5-chloro-N-[1-[3-(3-ethyl-2-oxobenzimidazol-1-yl)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate (CID 19994838) is 4-amino-5-chloro-N-[1-[3-(3-ethyl-2-oxobenzimidazol-1-yl)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate.

What is the SMILES notation for 4-amino-5-chloro-N-[1-[3-(3-ethyl-2-oxobenzimidazol-1-yl)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate?

The canonical SMILES for 4-amino-5-chloro-N-[1-[3-(3-ethyl-2-oxobenzimidazol-1-yl)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate is CCn1c(=O)n(CCCN2CCC(NC(=O)c3cc(Cl)c(N)cc3OC)C(OC)C2)c2ccccc21.O.

What is the InChIKey of 4-amino-5-chloro-N-[1-[3-(3-ethyl-2-oxobenzimidazol-1-yl)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate?

The InChIKey is ZOXSJLKFPSGEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN5O4.H2O/c1-4-31-21-8-5-6-9-22(21)32(26(31)34)12-7-11-30-13-10-20(24(16-30)36-3)29-25(33)17-14-18(27)19(28)15-23(17)35-2;/h5-6,8-9,14-15,20,24H,4,7,10-13,16,28H2,1-3H3,(H,29,33);1H2.

What are the key properties of 4-amino-5-chloro-N-[1-[3-(3-ethyl-2-oxobenzimidazol-1-yl)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate?

4-amino-5-chloro-N-[1-[3-(3-ethyl-2-oxobenzimidazol-1-yl)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate has a molecular weight of 534.06 g/mol, XLogP of 2.15, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-chloro-N-[1-[3-(3-ethyl-2-oxobenzimidazol-1-yl)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate is sourced from PubChem (CID 19994838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).