N-[4-iodo-3-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;hydrochloride

C29H30ClIN4O3 — CID 44533221

About N-[4-iodo-3-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;hydrochloride

N-[4-iodo-3-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;hydrochloride (PubChem CID 44533221) has the molecular formula C29H30ClIN4O3 and a molecular weight of 644.94 g/mol. Its IUPAC name is N-[4-iodo-3-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[4-iodo-3-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;hydrochloride
• PubChem CID: 44533221
• Molecular Formula: C29H30ClIN4O3
• Molecular Weight: 644.94 g/mol
• Exact Mass: 644.11
• IUPAC Name: N-[4-iodo-3-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;hydrochloride
• SMILES: Cc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc(I)c(OCCN5CCCC5)c4)cc3)c(C)c2)no1.Cl
• InChI: InChI=1S/C29H29IN4O3.ClH/c1-19-17-23(28-31-20(2)37-33-28)9-11-25(19)21-5-7-22(8-6-21)29(35)32-24-10-12-26(30)27(18-24)36-16-15-34-13-3-4-14-34;/h5-12,17-18H,3-4,13-16H2,1-2H3,(H,32,35);1H
• InChIKey: GISREPWGHRYYGO-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.94
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-iodo-3-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;hydrochloride?

The IUPAC name of N-[4-iodo-3-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;hydrochloride (CID 44533221) is N-[4-iodo-3-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;hydrochloride.

What is the SMILES notation for N-[4-iodo-3-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;hydrochloride?

The canonical SMILES for N-[4-iodo-3-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;hydrochloride is Cc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc(I)c(OCCN5CCCC5)c4)cc3)c(C)c2)no1.Cl.

What is the InChIKey of N-[4-iodo-3-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;hydrochloride?

The InChIKey is GISREPWGHRYYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29IN4O3.ClH/c1-19-17-23(28-31-20(2)37-33-28)9-11-25(19)21-5-7-22(8-6-21)29(35)32-24-10-12-26(30)27(18-24)36-16-15-34-13-3-4-14-34;/h5-12,17-18H,3-4,13-16H2,1-2H3,(H,32,35);1H.

What are the key properties of N-[4-iodo-3-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;hydrochloride?

N-[4-iodo-3-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;hydrochloride has a molecular weight of 644.94 g/mol, XLogP of 6.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-iodo-3-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;hydrochloride is sourced from PubChem (CID 44533221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).