N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide

C28H30ClN3O2 — CID 17050152

About N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide

N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide (PubChem CID 17050152) has the molecular formula C28H30ClN3O2 and a molecular weight of 476.02 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
• PubChem CID: 17050152
• Molecular Formula: C28H30ClN3O2
• Molecular Weight: 476.02 g/mol
• Exact Mass: 475.20
• IUPAC Name: N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
• SMILES: CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2Cl)CC1
• InChI: InChI=1S/C28H30ClN3O2/c1-20(2)18-27(33)32-16-14-31(15-17-32)26-13-12-24(19-25(26)29)30-28(34)23-10-8-22(9-11-23)21-6-4-3-5-7-21/h3-13,19-20H,14-18H2,1-2H3,(H,30,34)
• InChIKey: UCEZCQSXAGVHDN-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.02
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide?

The IUPAC name of N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide (CID 17050152) is N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide.

What is the SMILES notation for N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide?

The canonical SMILES for N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide is CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2Cl)CC1.

What is the InChIKey of N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide?

The InChIKey is UCEZCQSXAGVHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O2/c1-20(2)18-27(33)32-16-14-31(15-17-32)26-13-12-24(19-25(26)29)30-28(34)23-10-8-22(9-11-23)21-6-4-3-5-7-21/h3-13,19-20H,14-18H2,1-2H3,(H,30,34).

What are the key properties of N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide?

N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide has a molecular weight of 476.02 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide is sourced from PubChem (CID 17050152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).