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

C34H41Cl2N7O4 — CID 89128063

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

N-[4-[4-[N'-[2,6-dichloro-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]carbamimidoyl]piperazin-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 89128063) has the molecular formula C34H41Cl2N7O4 and a molecular weight of 682.65 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-methoxyphenyl)acetamide.

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-methoxyphenyl)acetamide
• PubChem CID: 89128063
• Molecular Formula: C34H41Cl2N7O4
• Molecular Weight: 682.65 g/mol
• Exact Mass: 681.26
• IUPAC Name: N-[4-[4-[N'-[2,6-dichloro-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]carbamimidoyl]piperazin-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide
• SMILES: COCCN1CCN(C(=O)c2cc(Cl)c(/N=C(\N)N3CCN(c4ccc(NC(=O)Cc5ccc(OC)cc5)cc4)CC3)c(Cl)c2)CC1
• InChI: InChI=1S/C34H41Cl2N7O4/c1-46-20-19-40-11-13-42(14-12-40)33(45)25-22-29(35)32(30(36)23-25)39-34(37)43-17-15-41(16-18-43)27-7-5-26(6-8-27)38-31(44)21-24-3-9-28(47-2)10-4-24/h3-10,22-23H,11-21H2,1-2H3,(H2,37,39)(H,38,44)
• InChIKey: JGZRTOADLUJTBQ-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 115.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.65
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-methoxyphenyl)acetamide?

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-methoxyphenyl)acetamide (CID 89128063) is N-[4-[4-[N'-[2,6-dichloro-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]carbamimidoyl]piperazin-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide.

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-methoxyphenyl)acetamide?

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-methoxyphenyl)acetamide is COCCN1CCN(C(=O)c2cc(Cl)c(/N=C(\N)N3CCN(c4ccc(NC(=O)Cc5ccc(OC)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-methoxyphenyl)acetamide?

The InChIKey is JGZRTOADLUJTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41Cl2N7O4/c1-46-20-19-40-11-13-42(14-12-40)33(45)25-22-29(35)32(30(36)23-25)39-34(37)43-17-15-41(16-18-43)27-7-5-26(6-8-27)38-31(44)21-24-3-9-28(47-2)10-4-24/h3-10,22-23H,11-21H2,1-2H3,(H2,37,39)(H,38,44).

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-methoxyphenyl)acetamide?

N-[4-[4-[N'-[2,6-dichloro-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]carbamimidoyl]piperazin-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 682.65 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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-methoxyphenyl)acetamide is sourced from PubChem (CID 89128063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).