(5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]-1-[(4-methylmorpholin-3-yl)methyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide

C43H55N5O5S — CID 166562894

About (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]-1-[(4-methylmorpholin-3-yl)methyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide

(5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]-1-[(4-methylmorpholin-3-yl)methyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide (PubChem CID 166562894) has the molecular formula C43H55N5O5S and a molecular weight of 754.01 g/mol. Its IUPAC name is (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]-1-[(4-methylmorpholin-3-yl)methyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide.

Molecular Properties

• Compound Name: (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]-1-[(4-methylmorpholin-3-yl)methyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide
• PubChem CID: 166562894
• Molecular Formula: C43H55N5O5S
• Molecular Weight: 754.01 g/mol
• Exact Mass: 753.39
• IUPAC Name: (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]-1-[(4-methylmorpholin-3-yl)methyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide
• SMILES: CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc(S(=O)Cc4c(C)ncn4CC)cc2)CCCN3CC2COCCN2C)cc1
• InChI: InChI=1S/C43H55N5O5S/c1-5-7-22-51-24-25-53-39-15-10-33(11-16-39)34-12-19-41-36(26-34)27-35(9-8-20-48(41)28-38-29-52-23-21-46(38)4)43(49)45-37-13-17-40(18-14-37)54(50)30-42-32(3)44-31-47(42)6-2/h10-19,26-27,31,38H,5-9,20-25,28-30H2,1-4H3,(H,45,49)/b35-27+
• InChIKey: VMBINMYWFHAQOJ-ROMHNNFLSA-N
• XLogP: 7.33
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.01
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]-1-[(4-methylmorpholin-3-yl)methyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide?

The IUPAC name of (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]-1-[(4-methylmorpholin-3-yl)methyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide (CID 166562894) is (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]-1-[(4-methylmorpholin-3-yl)methyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide.

What is the SMILES notation for (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]-1-[(4-methylmorpholin-3-yl)methyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide?

The canonical SMILES for (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]-1-[(4-methylmorpholin-3-yl)methyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide is CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc(S(=O)Cc4c(C)ncn4CC)cc2)CCCN3CC2COCCN2C)cc1.

What is the InChIKey of (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]-1-[(4-methylmorpholin-3-yl)methyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide?

The InChIKey is VMBINMYWFHAQOJ-ROMHNNFLSA-N. The full InChI is InChI=1S/C43H55N5O5S/c1-5-7-22-51-24-25-53-39-15-10-33(11-16-39)34-12-19-41-36(26-34)27-35(9-8-20-48(41)28-38-29-52-23-21-46(38)4)43(49)45-37-13-17-40(18-14-37)54(50)30-42-32(3)44-31-47(42)6-2/h10-19,26-27,31,38H,5-9,20-25,28-30H2,1-4H3,(H,45,49)/b35-27+.

What are the key properties of (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]-1-[(4-methylmorpholin-3-yl)methyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide?

(5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]-1-[(4-methylmorpholin-3-yl)methyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide has a molecular weight of 754.01 g/mol, XLogP of 7.33, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]-1-[(4-methylmorpholin-3-yl)methyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide is sourced from PubChem (CID 166562894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).