N-[4-[4-[N'-[2,6-dichloro-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]carbamimidoyl]piperazin-1-yl]phenyl]-2-(4-methylpiperazin-1-yl)benzamide

C37H47Cl2N9O3 — CID 89128061

About N-[4-[4-[N'-[2,6-dichloro-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]carbamimidoyl]piperazin-1-yl]phenyl]-2-(4-methylpiperazin-1-yl)benzamide

N-[4-[4-[N'-[2,6-dichloro-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]carbamimidoyl]piperazin-1-yl]phenyl]-2-(4-methylpiperazin-1-yl)benzamide (PubChem CID 89128061) has the molecular formula C37H47Cl2N9O3 and a molecular weight of 736.75 g/mol. Its IUPAC name is N-[4-[4-[N'-[2,6-dichloro-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]carbamimidoyl]piperazin-1-yl]phenyl]-2-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[4-[4-[N'-[2,6-dichloro-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]carbamimidoyl]piperazin-1-yl]phenyl]-2-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 89128061
• Molecular Formula: C37H47Cl2N9O3
• Molecular Weight: 736.75 g/mol
• Exact Mass: 735.32
• IUPAC Name: N-[4-[4-[N'-[2,6-dichloro-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]carbamimidoyl]piperazin-1-yl]phenyl]-2-(4-methylpiperazin-1-yl)benzamide
• SMILES: COCCN1CCN(C(=O)c2cc(Cl)c(/N=C(\N)N3CCN(c4ccc(NC(=O)c5ccccc5N5CCN(C)CC5)cc4)CC3)c(Cl)c2)CC1
• InChI: InChI=1S/C37H47Cl2N9O3/c1-43-11-15-46(16-12-43)33-6-4-3-5-30(33)35(49)41-28-7-9-29(10-8-28)45-19-21-48(22-20-45)37(40)42-34-31(38)25-27(26-32(34)39)36(50)47-17-13-44(14-18-47)23-24-51-2/h3-10,25-26H,11-24H2,1-2H3,(H2,40,42)(H,41,49)
• InChIKey: CXOMDVMMXQOZRA-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 113.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	736.75
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[N'-[2,6-dichloro-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]carbamimidoyl]piperazin-1-yl]phenyl]-2-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of N-[4-[4-[N'-[2,6-dichloro-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]carbamimidoyl]piperazin-1-yl]phenyl]-2-(4-methylpiperazin-1-yl)benzamide (CID 89128061) is N-[4-[4-[N'-[2,6-dichloro-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]carbamimidoyl]piperazin-1-yl]phenyl]-2-(4-methylpiperazin-1-yl)benzamide.

What is the SMILES notation for N-[4-[4-[N'-[2,6-dichloro-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]carbamimidoyl]piperazin-1-yl]phenyl]-2-(4-methylpiperazin-1-yl)benzamide?

The canonical SMILES for N-[4-[4-[N'-[2,6-dichloro-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]carbamimidoyl]piperazin-1-yl]phenyl]-2-(4-methylpiperazin-1-yl)benzamide is COCCN1CCN(C(=O)c2cc(Cl)c(/N=C(\N)N3CCN(c4ccc(NC(=O)c5ccccc5N5CCN(C)CC5)cc4)CC3)c(Cl)c2)CC1.

What is the InChIKey of N-[4-[4-[N'-[2,6-dichloro-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]carbamimidoyl]piperazin-1-yl]phenyl]-2-(4-methylpiperazin-1-yl)benzamide?

The InChIKey is CXOMDVMMXQOZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47Cl2N9O3/c1-43-11-15-46(16-12-43)33-6-4-3-5-30(33)35(49)41-28-7-9-29(10-8-28)45-19-21-48(22-20-45)37(40)42-34-31(38)25-27(26-32(34)39)36(50)47-17-13-44(14-18-47)23-24-51-2/h3-10,25-26H,11-24H2,1-2H3,(H2,40,42)(H,41,49).

What are the key properties of N-[4-[4-[N'-[2,6-dichloro-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]carbamimidoyl]piperazin-1-yl]phenyl]-2-(4-methylpiperazin-1-yl)benzamide?

N-[4-[4-[N'-[2,6-dichloro-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]carbamimidoyl]piperazin-1-yl]phenyl]-2-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 736.75 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[N'-[2,6-dichloro-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]carbamimidoyl]piperazin-1-yl]phenyl]-2-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 89128061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).