4-benzyl-2-N-[2-[3-[(4-chlorophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide

C31H39ClN6O2 — CID 22958692

About 4-benzyl-2-N-[2-[3-[(4-chlorophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide

4-benzyl-2-N-[2-[3-[(4-chlorophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide (PubChem CID 22958692) has the molecular formula C31H39ClN6O2 and a molecular weight of 563.15 g/mol. Its IUPAC name is 4-benzyl-2-N-[2-[3-[(4-chlorophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: 4-benzyl-2-N-[2-[3-[(4-chlorophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide
• PubChem CID: 22958692
• Molecular Formula: C31H39ClN6O2
• Molecular Weight: 563.15 g/mol
• Exact Mass: 562.28
• IUPAC Name: 4-benzyl-2-N-[2-[3-[(4-chlorophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide
• SMILES: O=C(NCCc1cncn1Cc1ccc(Cl)cc1)C1CN(Cc2ccccc2)CCN1C(=O)NC1CCCCC1
• InChI: InChI=1S/C31H39ClN6O2/c32-26-13-11-25(12-14-26)21-37-23-33-19-28(37)15-16-34-30(39)29-22-36(20-24-7-3-1-4-8-24)17-18-38(29)31(40)35-27-9-5-2-6-10-27/h1,3-4,7-8,11-14,19,23,27,29H,2,5-6,9-10,15-18,20-22H2,(H,34,39)(H,35,40)
• InChIKey: ROWVIWNIVYRKDR-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 82.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.15
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-N-[2-[3-[(4-chlorophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide?

The IUPAC name of 4-benzyl-2-N-[2-[3-[(4-chlorophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide (CID 22958692) is 4-benzyl-2-N-[2-[3-[(4-chlorophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide.

What is the SMILES notation for 4-benzyl-2-N-[2-[3-[(4-chlorophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide?

The canonical SMILES for 4-benzyl-2-N-[2-[3-[(4-chlorophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide is O=C(NCCc1cncn1Cc1ccc(Cl)cc1)C1CN(Cc2ccccc2)CCN1C(=O)NC1CCCCC1.

What is the InChIKey of 4-benzyl-2-N-[2-[3-[(4-chlorophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide?

The InChIKey is ROWVIWNIVYRKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN6O2/c32-26-13-11-25(12-14-26)21-37-23-33-19-28(37)15-16-34-30(39)29-22-36(20-24-7-3-1-4-8-24)17-18-38(29)31(40)35-27-9-5-2-6-10-27/h1,3-4,7-8,11-14,19,23,27,29H,2,5-6,9-10,15-18,20-22H2,(H,34,39)(H,35,40).

What are the key properties of 4-benzyl-2-N-[2-[3-[(4-chlorophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide?

4-benzyl-2-N-[2-[3-[(4-chlorophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide has a molecular weight of 563.15 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-2-N-[2-[3-[(4-chlorophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide is sourced from PubChem (CID 22958692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).