1-cyclohexyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methyl-2-phenylbutan-1-one;1-cyclohexyl-2-phenylethanone

C42H56N2O3 — CID 159267880

About 1-cyclohexyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methyl-2-phenylbutan-1-one;1-cyclohexyl-2-phenylethanone

1-cyclohexyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methyl-2-phenylbutan-1-one;1-cyclohexyl-2-phenylethanone (PubChem CID 159267880) has the molecular formula C42H56N2O3 and a molecular weight of 636.92 g/mol. Its IUPAC name is 1-cyclohexyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methyl-2-phenylbutan-1-one;1-cyclohexyl-2-phenylethanone.

Molecular Properties

• Compound Name: 1-cyclohexyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methyl-2-phenylbutan-1-one;1-cyclohexyl-2-phenylethanone
• PubChem CID: 159267880
• Molecular Formula: C42H56N2O3
• Molecular Weight: 636.92 g/mol
• Exact Mass: 636.43
• IUPAC Name: 1-cyclohexyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methyl-2-phenylbutan-1-one;1-cyclohexyl-2-phenylethanone
• SMILES: COc1ccccc1N1CCN(CCC(C)(C(=O)C2CCCCC2)c2ccccc2)CC1.O=C(Cc1ccccc1)C1CCCCC1
• InChI: InChI=1S/C28H38N2O2.C14H18O/c1-28(24-13-7-4-8-14-24,27(31)23-11-5-3-6-12-23)17-18-29-19-21-30(22-20-29)25-15-9-10-16-26(25)32-2;15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h4,7-10,13-16,23H,3,5-6,11-12,17-22H2,1-2H3;1,3-4,7-8,13H,2,5-6,9-11H2
• InChIKey: KXIHMXLYNQNNPA-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 49.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.92
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methyl-2-phenylbutan-1-one;1-cyclohexyl-2-phenylethanone?

The IUPAC name of 1-cyclohexyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methyl-2-phenylbutan-1-one;1-cyclohexyl-2-phenylethanone (CID 159267880) is 1-cyclohexyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methyl-2-phenylbutan-1-one;1-cyclohexyl-2-phenylethanone.

What is the SMILES notation for 1-cyclohexyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methyl-2-phenylbutan-1-one;1-cyclohexyl-2-phenylethanone?

The canonical SMILES for 1-cyclohexyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methyl-2-phenylbutan-1-one;1-cyclohexyl-2-phenylethanone is COc1ccccc1N1CCN(CCC(C)(C(=O)C2CCCCC2)c2ccccc2)CC1.O=C(Cc1ccccc1)C1CCCCC1.

What is the InChIKey of 1-cyclohexyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methyl-2-phenylbutan-1-one;1-cyclohexyl-2-phenylethanone?

The InChIKey is KXIHMXLYNQNNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O2.C14H18O/c1-28(24-13-7-4-8-14-24,27(31)23-11-5-3-6-12-23)17-18-29-19-21-30(22-20-29)25-15-9-10-16-26(25)32-2;15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h4,7-10,13-16,23H,3,5-6,11-12,17-22H2,1-2H3;1,3-4,7-8,13H,2,5-6,9-11H2.

What are the key properties of 1-cyclohexyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methyl-2-phenylbutan-1-one;1-cyclohexyl-2-phenylethanone?

1-cyclohexyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methyl-2-phenylbutan-1-one;1-cyclohexyl-2-phenylethanone has a molecular weight of 636.92 g/mol, XLogP of 8.69, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methyl-2-phenylbutan-1-one;1-cyclohexyl-2-phenylethanone is sourced from PubChem (CID 159267880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).