ethane;ethyl 3-[(2-chlorophenyl)methyl]-5-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate

C26H39ClN4O4 — CID 143054247

About ethane;ethyl 3-[(2-chlorophenyl)methyl]-5-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate

ethane;ethyl 3-[(2-chlorophenyl)methyl]-5-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate (PubChem CID 143054247) has the molecular formula C26H39ClN4O4 and a molecular weight of 507.08 g/mol. Its IUPAC name is ethane;ethyl 3-[(2-chlorophenyl)methyl]-5-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: ethane;ethyl 3-[(2-chlorophenyl)methyl]-5-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate
• PubChem CID: 143054247
• Molecular Formula: C26H39ClN4O4
• Molecular Weight: 507.08 g/mol
• Exact Mass: 506.27
• IUPAC Name: ethane;ethyl 3-[(2-chlorophenyl)methyl]-5-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate
• SMILES: CC.CCOC(=O)c1c(C)nc(N2CCCC(NC(=O)OC(C)(C)C)C2)n1Cc1ccccc1Cl
• InChI: InChI=1S/C24H33ClN4O4.C2H6/c1-6-32-21(30)20-16(2)26-22(29(20)14-17-10-7-8-12-19(17)25)28-13-9-11-18(15-28)27-23(31)33-24(3,4)5;1-2/h7-8,10,12,18H,6,9,11,13-15H2,1-5H3,(H,27,31);1-2H3
• InChIKey: OHZALTNVLHCMNB-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.08
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 3-[(2-chlorophenyl)methyl]-5-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate?

The IUPAC name of ethane;ethyl 3-[(2-chlorophenyl)methyl]-5-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate (CID 143054247) is ethane;ethyl 3-[(2-chlorophenyl)methyl]-5-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate.

What is the SMILES notation for ethane;ethyl 3-[(2-chlorophenyl)methyl]-5-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate?

The canonical SMILES for ethane;ethyl 3-[(2-chlorophenyl)methyl]-5-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate is CC.CCOC(=O)c1c(C)nc(N2CCCC(NC(=O)OC(C)(C)C)C2)n1Cc1ccccc1Cl.

What is the InChIKey of ethane;ethyl 3-[(2-chlorophenyl)methyl]-5-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate?

The InChIKey is OHZALTNVLHCMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN4O4.C2H6/c1-6-32-21(30)20-16(2)26-22(29(20)14-17-10-7-8-12-19(17)25)28-13-9-11-18(15-28)27-23(31)33-24(3,4)5;1-2/h7-8,10,12,18H,6,9,11,13-15H2,1-5H3,(H,27,31);1-2H3.

What are the key properties of ethane;ethyl 3-[(2-chlorophenyl)methyl]-5-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate?

ethane;ethyl 3-[(2-chlorophenyl)methyl]-5-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate has a molecular weight of 507.08 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;ethyl 3-[(2-chlorophenyl)methyl]-5-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate is sourced from PubChem (CID 143054247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).