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

C26H27Cl2N5O3 — CID 98091140

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

N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide (PubChem CID 98091140) has the molecular formula C26H27Cl2N5O3 and a molecular weight of 528.44 g/mol. Its IUPAC name is N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide
• PubChem CID: 98091140
• Molecular Formula: C26H27Cl2N5O3
• Molecular Weight: 528.44 g/mol
• Exact Mass: 527.15
• IUPAC Name: N-[(Z)-[1-(3,5-dichlorophenyl)-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(-c3cc(Cl)cc(Cl)c3)c2C)CC1
• InChI: InChI=1S/C26H27Cl2N5O3/c1-17-12-19(18(2)33(17)22-14-20(27)13-21(28)15-22)16-29-30-25(34)26(35)32-10-8-31(9-11-32)23-6-4-5-7-24(23)36-3/h4-7,12-16H,8-11H2,1-3H3,(H,30,34)/b29-16-
• InChIKey: JTFZKMNBUSTFDY-MWLSYYOVSA-N
• XLogP: 4.21
• TPSA: 79.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.44
LogP ≤ 5	4.21
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-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide?

The IUPAC name of N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide (CID 98091140) is N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide.

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

The canonical SMILES for N-[(Z)-[1-(3,5-dichlorophenyl)-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(-c3cc(Cl)cc(Cl)c3)c2C)CC1.

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

The InChIKey is JTFZKMNBUSTFDY-MWLSYYOVSA-N. The full InChI is InChI=1S/C26H27Cl2N5O3/c1-17-12-19(18(2)33(17)22-14-20(27)13-21(28)15-22)16-29-30-25(34)26(35)32-10-8-31(9-11-32)23-6-4-5-7-24(23)36-3/h4-7,12-16H,8-11H2,1-3H3,(H,30,34)/b29-16-.

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

N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide has a molecular weight of 528.44 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 98091140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).