5-chloro-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide

C27H32ClN3O4 — CID 23648333

About 5-chloro-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide

5-chloro-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 23648333) has the molecular formula C27H32ClN3O4 and a molecular weight of 498.02 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide
• PubChem CID: 23648333
• Molecular Formula: C27H32ClN3O4
• Molecular Weight: 498.02 g/mol
• Exact Mass: 497.21
• IUPAC Name: 5-chloro-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide
• SMILES: COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cc3cc(Cl)ccc3o2)cc1
• InChI: InChI=1S/C27H32ClN3O4/c1-34-22-10-8-21(9-11-22)29-13-14-30-26(32)23(15-18-5-3-2-4-6-18)31-27(33)25-17-19-16-20(28)7-12-24(19)35-25/h7-12,16-18,23,29H,2-6,13-15H2,1H3,(H,30,32)(H,31,33)/t23-/m0/s1
• InChIKey: JWJMPDHKYJTJFE-QHCPKHFHSA-N
• XLogP: 5.39
• TPSA: 92.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.02
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide?

The IUPAC name of 5-chloro-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide (CID 23648333) is 5-chloro-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide is COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cc3cc(Cl)ccc3o2)cc1.

What is the InChIKey of 5-chloro-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide?

The InChIKey is JWJMPDHKYJTJFE-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H32ClN3O4/c1-34-22-10-8-21(9-11-22)29-13-14-30-26(32)23(15-18-5-3-2-4-6-18)31-27(33)25-17-19-16-20(28)7-12-24(19)35-25/h7-12,16-18,23,29H,2-6,13-15H2,1H3,(H,30,32)(H,31,33)/t23-/m0/s1.

What are the key properties of 5-chloro-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide?

5-chloro-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 498.02 g/mol, XLogP of 5.39, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 23648333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).