4-N-[4-[2-(2-chlorophenyl)-2-oxoethyl]phenyl]-5-N-[2-(2-methylpiperidin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide

C27H30ClN5O3 — CID 159408664

About 4-N-[4-[2-(2-chlorophenyl)-2-oxoethyl]phenyl]-5-N-[2-(2-methylpiperidin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide

4-N-[4-[2-(2-chlorophenyl)-2-oxoethyl]phenyl]-5-N-[2-(2-methylpiperidin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide (PubChem CID 159408664) has the molecular formula C27H30ClN5O3 and a molecular weight of 508.02 g/mol. Its IUPAC name is 4-N-[4-[2-(2-chlorophenyl)-2-oxoethyl]phenyl]-5-N-[2-(2-methylpiperidin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[4-[2-(2-chlorophenyl)-2-oxoethyl]phenyl]-5-N-[2-(2-methylpiperidin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide
• PubChem CID: 159408664
• Molecular Formula: C27H30ClN5O3
• Molecular Weight: 508.02 g/mol
• Exact Mass: 507.20
• IUPAC Name: 4-N-[4-[2-(2-chlorophenyl)-2-oxoethyl]phenyl]-5-N-[2-(2-methylpiperidin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide
• SMILES: CC1CCCCN1CCNC(=O)c1[nH]cnc1C(=O)Nc1ccc(CC(=O)c2ccccc2Cl)cc1
• InChI: InChI=1S/C27H30ClN5O3/c1-18-6-4-5-14-33(18)15-13-29-26(35)24-25(31-17-30-24)27(36)32-20-11-9-19(10-12-20)16-23(34)21-7-2-3-8-22(21)28/h2-3,7-12,17-18H,4-6,13-16H2,1H3,(H,29,35)(H,30,31)(H,32,36)
• InChIKey: LOHGVYOHWCBNTO-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 107.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.02
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[2-(2-chlorophenyl)-2-oxoethyl]phenyl]-5-N-[2-(2-methylpiperidin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide?

The IUPAC name of 4-N-[4-[2-(2-chlorophenyl)-2-oxoethyl]phenyl]-5-N-[2-(2-methylpiperidin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide (CID 159408664) is 4-N-[4-[2-(2-chlorophenyl)-2-oxoethyl]phenyl]-5-N-[2-(2-methylpiperidin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide.

What is the SMILES notation for 4-N-[4-[2-(2-chlorophenyl)-2-oxoethyl]phenyl]-5-N-[2-(2-methylpiperidin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide?

The canonical SMILES for 4-N-[4-[2-(2-chlorophenyl)-2-oxoethyl]phenyl]-5-N-[2-(2-methylpiperidin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide is CC1CCCCN1CCNC(=O)c1[nH]cnc1C(=O)Nc1ccc(CC(=O)c2ccccc2Cl)cc1.

What is the InChIKey of 4-N-[4-[2-(2-chlorophenyl)-2-oxoethyl]phenyl]-5-N-[2-(2-methylpiperidin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide?

The InChIKey is LOHGVYOHWCBNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O3/c1-18-6-4-5-14-33(18)15-13-29-26(35)24-25(31-17-30-24)27(36)32-20-11-9-19(10-12-20)16-23(34)21-7-2-3-8-22(21)28/h2-3,7-12,17-18H,4-6,13-16H2,1H3,(H,29,35)(H,30,31)(H,32,36).

What are the key properties of 4-N-[4-[2-(2-chlorophenyl)-2-oxoethyl]phenyl]-5-N-[2-(2-methylpiperidin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide?

4-N-[4-[2-(2-chlorophenyl)-2-oxoethyl]phenyl]-5-N-[2-(2-methylpiperidin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide has a molecular weight of 508.02 g/mol, XLogP of 4.34, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-[2-(2-chlorophenyl)-2-oxoethyl]phenyl]-5-N-[2-(2-methylpiperidin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide is sourced from PubChem (CID 159408664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).