N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide

C26H28BrN5O3 — CID 98091144

About N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide

N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide (PubChem CID 98091144) has the molecular formula C26H28BrN5O3 and a molecular weight of 538.45 g/mol. Its IUPAC name is N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide
• PubChem CID: 98091144
• Molecular Formula: C26H28BrN5O3
• Molecular Weight: 538.45 g/mol
• Exact Mass: 537.14
• IUPAC Name: N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide
• SMILES: COc1ccccc1N1CCN(C(=O)C(=O)N/N=C\c2cc(C)n(-c3ccc(Br)cc3)c2C)CC1
• InChI: InChI=1S/C26H28BrN5O3/c1-18-16-20(19(2)32(18)22-10-8-21(27)9-11-22)17-28-29-25(33)26(34)31-14-12-30(13-15-31)23-6-4-5-7-24(23)35-3/h4-11,16-17H,12-15H2,1-3H3,(H,29,33)/b28-17-
• InChIKey: SYVJJUYXCAEQPF-QRQIAZFYSA-N
• XLogP: 3.66
• TPSA: 79.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.45
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide?

The IUPAC name of N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide (CID 98091144) is N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide.

What is the SMILES notation for N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide?

The canonical SMILES for N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide is COc1ccccc1N1CCN(C(=O)C(=O)N/N=C\c2cc(C)n(-c3ccc(Br)cc3)c2C)CC1.

What is the InChIKey of N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide?

The InChIKey is SYVJJUYXCAEQPF-QRQIAZFYSA-N. The full InChI is InChI=1S/C26H28BrN5O3/c1-18-16-20(19(2)32(18)22-10-8-21(27)9-11-22)17-28-29-25(33)26(34)31-14-12-30(13-15-31)23-6-4-5-7-24(23)35-3/h4-11,16-17H,12-15H2,1-3H3,(H,29,33)/b28-17-.

What are the key properties of N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide?

N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide has a molecular weight of 538.45 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 98091144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).