4-amino-5-chloro-N-[1-[2-(3-ethyl-2-oxobenzimidazol-1-yl)ethyl]-3-methoxypiperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide

C26H32ClN5O4 — CID 15235717

About 4-amino-5-chloro-N-[1-[2-(3-ethyl-2-oxobenzimidazol-1-yl)ethyl]-3-methoxypiperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide

4-amino-5-chloro-N-[1-[2-(3-ethyl-2-oxobenzimidazol-1-yl)ethyl]-3-methoxypiperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide (PubChem CID 15235717) has the molecular formula C26H32ClN5O4 and a molecular weight of 514.03 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[1-[2-(3-ethyl-2-oxobenzimidazol-1-yl)ethyl]-3-methoxypiperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide.

Molecular Properties

• Compound Name: 4-amino-5-chloro-N-[1-[2-(3-ethyl-2-oxobenzimidazol-1-yl)ethyl]-3-methoxypiperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
• PubChem CID: 15235717
• Molecular Formula: C26H32ClN5O4
• Molecular Weight: 514.03 g/mol
• Exact Mass: 513.21
• IUPAC Name: 4-amino-5-chloro-N-[1-[2-(3-ethyl-2-oxobenzimidazol-1-yl)ethyl]-3-methoxypiperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
• SMILES: CCn1c(=O)n(CCN2CCC(NC(=O)c3cc(Cl)c(N)c4c3OCC4)C(OC)C2)c2ccccc21
• InChI: InChI=1S/C26H32ClN5O4/c1-3-31-20-6-4-5-7-21(20)32(26(31)34)12-11-30-10-8-19(22(15-30)35-2)29-25(33)17-14-18(27)23(28)16-9-13-36-24(16)17/h4-7,14,19,22H,3,8-13,15,28H2,1-2H3,(H,29,33)
• InChIKey: IFENLJVXNGGIJN-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 103.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.03
LogP ≤ 5	2.51
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-[2-(3-ethyl-2-oxobenzimidazol-1-yl)ethyl]-3-methoxypiperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?

The IUPAC name of 4-amino-5-chloro-N-[1-[2-(3-ethyl-2-oxobenzimidazol-1-yl)ethyl]-3-methoxypiperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide (CID 15235717) is 4-amino-5-chloro-N-[1-[2-(3-ethyl-2-oxobenzimidazol-1-yl)ethyl]-3-methoxypiperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide.

What is the SMILES notation for 4-amino-5-chloro-N-[1-[2-(3-ethyl-2-oxobenzimidazol-1-yl)ethyl]-3-methoxypiperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?

The canonical SMILES for 4-amino-5-chloro-N-[1-[2-(3-ethyl-2-oxobenzimidazol-1-yl)ethyl]-3-methoxypiperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide is CCn1c(=O)n(CCN2CCC(NC(=O)c3cc(Cl)c(N)c4c3OCC4)C(OC)C2)c2ccccc21.

What is the InChIKey of 4-amino-5-chloro-N-[1-[2-(3-ethyl-2-oxobenzimidazol-1-yl)ethyl]-3-methoxypiperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?

The InChIKey is IFENLJVXNGGIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O4/c1-3-31-20-6-4-5-7-21(20)32(26(31)34)12-11-30-10-8-19(22(15-30)35-2)29-25(33)17-14-18(27)23(28)16-9-13-36-24(16)17/h4-7,14,19,22H,3,8-13,15,28H2,1-2H3,(H,29,33).

What are the key properties of 4-amino-5-chloro-N-[1-[2-(3-ethyl-2-oxobenzimidazol-1-yl)ethyl]-3-methoxypiperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?

4-amino-5-chloro-N-[1-[2-(3-ethyl-2-oxobenzimidazol-1-yl)ethyl]-3-methoxypiperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide has a molecular weight of 514.03 g/mol, XLogP of 2.51, 7 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-[2-(3-ethyl-2-oxobenzimidazol-1-yl)ethyl]-3-methoxypiperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide is sourced from PubChem (CID 15235717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).