7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(1-propylimidazol-2-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide

C40H50N4O4S — CID 3013567

IUPAC7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(1-propylimidazol-2-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
SMILESCCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(S(=O)Cc4nccn4CCC)cc2)CCN3CC(C)C)cc1
InChIInChI=1S/C40H50N4O4S/c1-5-7-23-47-24-25-48-36-13-8-31(9-14-36)32-10-17-38-34(26-32)27-33(18-21-44(38)28-30(3)4)40(45)42-35-11-15-37(16-12-35)49(46)29-39-41-19-22-43(39)20-6-2/h8-17,19,22,26-27,30H,5-7,18,20-21,23-25,28-29H2,1-4H3,(H,42,45)
InChIKeyXULBPCQIPBPVKR-UHFFFAOYSA-N
MW682.93 g/mol
LogP8.35
Rot. Bonds17

About 7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(1-propylimidazol-2-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide

7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(1-propylimidazol-2-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide (PubChem CID 3013567) has the molecular formula C40H50N4O4S and a molecular weight of 682.93 g/mol. Its IUPAC name is 7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(1-propylimidazol-2-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(1-propylimidazol-2-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
PubChem CID3013567
Molecular FormulaC40H50N4O4S
Molecular Weight682.93 g/mol
Exact Mass682.36
IUPAC Name7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(1-propylimidazol-2-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
SMILESCCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(S(=O)Cc4nccn4CCC)cc2)CCN3CC(C)C)cc1
InChIInChI=1S/C40H50N4O4S/c1-5-7-23-47-24-25-48-36-13-8-31(9-14-36)32-10-17-38-34(26-32)27-33(18-21-44(38)28-30(3)4)40(45)42-35-11-15-37(16-12-35)49(46)29-39-41-19-22-43(39)20-6-2/h8-17,19,22,26-27,30H,5-7,18,20-21,23-25,28-29H2,1-4H3,(H,42,45)
InChIKeyXULBPCQIPBPVKR-UHFFFAOYSA-N
XLogP8.35
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.93
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(1-propylimidazol-2-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide?
The IUPAC name of 7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(1-propylimidazol-2-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide (CID 3013567) is 7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(1-propylimidazol-2-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide.
What is the SMILES notation for 7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(1-propylimidazol-2-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide?
The canonical SMILES for 7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(1-propylimidazol-2-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide is CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(S(=O)Cc4nccn4CCC)cc2)CCN3CC(C)C)cc1.
What is the InChIKey of 7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(1-propylimidazol-2-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide?
The InChIKey is XULBPCQIPBPVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N4O4S/c1-5-7-23-47-24-25-48-36-13-8-31(9-14-36)32-10-17-38-34(26-32)27-33(18-21-44(38)28-30(3)4)40(45)42-35-11-15-37(16-12-35)49(46)29-39-41-19-22-43(39)20-6-2/h8-17,19,22,26-27,30H,5-7,18,20-21,23-25,28-29H2,1-4H3,(H,42,45).
What are the key properties of 7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(1-propylimidazol-2-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide?
7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(1-propylimidazol-2-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide has a molecular weight of 682.93 g/mol, XLogP of 8.35, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(1-propylimidazol-2-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide is sourced from PubChem (CID 3013567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).