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

C26H33ClN4O5 — CID 18929989

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

ethyl N-[2-[4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N-phenylcarbamate (PubChem CID 18929989) has the molecular formula C26H33ClN4O5 and a molecular weight of 517.03 g/mol. Its IUPAC name is ethyl N-[2-[4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N-phenylcarbamate.

Molecular Properties

• Compound Name: ethyl N-[2-[4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N-phenylcarbamate
• PubChem CID: 18929989
• Molecular Formula: C26H33ClN4O5
• Molecular Weight: 517.03 g/mol
• Exact Mass: 516.21
• IUPAC Name: ethyl N-[2-[4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N-phenylcarbamate
• SMILES: CCOC(=O)N(CCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)C(OC)C1)c1ccccc1
• InChI: InChI=1S/C26H33ClN4O5/c1-3-35-26(33)31(17-7-5-4-6-8-17)13-12-30-11-9-21(22(16-30)34-2)29-25(32)19-15-20(27)23(28)18-10-14-36-24(18)19/h4-8,15,21-22H,3,9-14,16,28H2,1-2H3,(H,29,32)
• InChIKey: HYFGIJUHDVKTKP-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 106.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.03
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N-phenylcarbamate?

The IUPAC name of ethyl N-[2-[4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N-phenylcarbamate (CID 18929989) is ethyl N-[2-[4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N-phenylcarbamate.

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

The canonical SMILES for ethyl N-[2-[4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N-phenylcarbamate is CCOC(=O)N(CCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)C(OC)C1)c1ccccc1.

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

The InChIKey is HYFGIJUHDVKTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O5/c1-3-35-26(33)31(17-7-5-4-6-8-17)13-12-30-11-9-21(22(16-30)34-2)29-25(32)19-15-20(27)23(28)18-10-14-36-24(18)19/h4-8,15,21-22H,3,9-14,16,28H2,1-2H3,(H,29,32).

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

ethyl N-[2-[4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N-phenylcarbamate has a molecular weight of 517.03 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[2-[4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N-phenylcarbamate is sourced from PubChem (CID 18929989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).