(2S)-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol

C23H38N2O2 — CID 124721500

About (2S)-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol

(2S)-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol (PubChem CID 124721500) has the molecular formula C23H38N2O2 and a molecular weight of 374.57 g/mol. Its IUPAC name is (2S)-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
• PubChem CID: 124721500
• Molecular Formula: C23H38N2O2
• Molecular Weight: 374.57 g/mol
• Exact Mass: 374.29
• IUPAC Name: (2S)-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
• SMILES: CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC[C@@H](O)CN1CCN(c2ccccc2)CC1
• InChI: InChI=1S/C23H38N2O2/c1-18(2)22-10-9-19(3)15-23(22)27-17-21(26)16-24-11-13-25(14-12-24)20-7-5-4-6-8-20/h4-8,18-19,21-23,26H,9-17H2,1-3H3/t19-,21+,22-,23-/m1/s1
• InChIKey: NGGKDTCGSHXTLI-CWKRKGSWSA-N
• XLogP: 3.65
• TPSA: 35.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.57
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol?

The IUPAC name of (2S)-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol (CID 124721500) is (2S)-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol.

What is the SMILES notation for (2S)-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol?

The canonical SMILES for (2S)-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol is CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC[C@@H](O)CN1CCN(c2ccccc2)CC1.

What is the InChIKey of (2S)-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol?

The InChIKey is NGGKDTCGSHXTLI-CWKRKGSWSA-N. The full InChI is InChI=1S/C23H38N2O2/c1-18(2)22-10-9-19(3)15-23(22)27-17-21(26)16-24-11-13-25(14-12-24)20-7-5-4-6-8-20/h4-8,18-19,21-23,26H,9-17H2,1-3H3/t19-,21+,22-,23-/m1/s1.

What are the key properties of (2S)-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol?

(2S)-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol has a molecular weight of 374.57 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 124721500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).