2-bromo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide

C30H33BrN4O3 — CID 42752888

About 2-bromo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide

2-bromo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide (PubChem CID 42752888) has the molecular formula C30H33BrN4O3 and a molecular weight of 577.52 g/mol. Its IUPAC name is 2-bromo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
• PubChem CID: 42752888
• Molecular Formula: C30H33BrN4O3
• Molecular Weight: 577.52 g/mol
• Exact Mass: 576.17
• IUPAC Name: 2-bromo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)c3ccccc3Br)cc2C(=O)N2CCCCC2)CC1
• InChI: InChI=1S/C30H33BrN4O3/c1-38-28-12-6-5-11-27(28)34-19-17-33(18-20-34)26-14-13-22(32-29(36)23-9-3-4-10-25(23)31)21-24(26)30(37)35-15-7-2-8-16-35/h3-6,9-14,21H,2,7-8,15-20H2,1H3,(H,32,36)
• InChIKey: KZLYJYBLTAHIGM-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.52
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide?

The IUPAC name of 2-bromo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide (CID 42752888) is 2-bromo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide.

What is the SMILES notation for 2-bromo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide?

The canonical SMILES for 2-bromo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)c3ccccc3Br)cc2C(=O)N2CCCCC2)CC1.

What is the InChIKey of 2-bromo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide?

The InChIKey is KZLYJYBLTAHIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrN4O3/c1-38-28-12-6-5-11-27(28)34-19-17-33(18-20-34)26-14-13-22(32-29(36)23-9-3-4-10-25(23)31)21-24(26)30(37)35-15-7-2-8-16-35/h3-6,9-14,21H,2,7-8,15-20H2,1H3,(H,32,36).

What are the key properties of 2-bromo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide?

2-bromo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide has a molecular weight of 577.52 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide is sourced from PubChem (CID 42752888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).