(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide

About (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide

(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide (PubChem CID 23158570) has the molecular formula C40H50N4O5S and a molecular weight of 698.93 g/mol. Its IUPAC name is (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide.

Molecular Properties

Compound Name	(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide
PubChem CID	23158570
Molecular Formula	C40H50N4O5S
Molecular Weight	698.93 g/mol
Exact Mass	698.35
IUPAC Name	(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide
SMILES	CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc(S(=O)(=O)Cc4cncn4CCC)cc2)CCCN3CCC)cc1
InChI	InChI=1S/C40H50N4O5S/c1-4-7-23-48-24-25-49-37-15-10-31(11-16-37)32-12-19-39-34(26-32)27-33(9-8-22-43(39)20-5-2)40(45)42-35-13-17-38(18-14-35)50(46,47)29-36-28-41-30-44(36)21-6-3/h10-19,26-28,30H,4-9,20-25,29H2,1-3H3,(H,42,45)/b33-27+
InChIKey	FAKXEUYFLYXPLR-MUGXBBEHSA-N
XLogP	8.16
TPSA	102.76 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	17
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.93
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide?

The IUPAC name of (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide (CID 23158570) is (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide.

What is the SMILES notation for (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide?

The canonical SMILES for (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide is CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc(S(=O)(=O)Cc4cncn4CCC)cc2)CCCN3CCC)cc1.

What is the InChIKey of (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide?

The InChIKey is FAKXEUYFLYXPLR-MUGXBBEHSA-N. The full InChI is InChI=1S/C40H50N4O5S/c1-4-7-23-48-24-25-49-37-15-10-31(11-16-37)32-12-19-39-34(26-32)27-33(9-8-22-43(39)20-5-2)40(45)42-35-13-17-38(18-14-35)50(46,47)29-36-28-41-30-44(36)21-6-3/h10-19,26-28,30H,4-9,20-25,29H2,1-3H3,(H,42,45)/b33-27+.

What are the key properties of (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide?

(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide has a molecular weight of 698.93 g/mol, XLogP of 8.16, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide is sourced from PubChem (CID 23158570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).