(2S)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol

C24H39ClN2O2 — CID 6554921

About (2S)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol

(2S)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol (PubChem CID 6554921) has the molecular formula C24H39ClN2O2 and a molecular weight of 423.04 g/mol. Its IUPAC name is (2S)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol
• PubChem CID: 6554921
• Molecular Formula: C24H39ClN2O2
• Molecular Weight: 423.04 g/mol
• Exact Mass: 422.27
• IUPAC Name: (2S)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol
• SMILES: Cc1ccc(Cl)cc1N1CCN(C[C@H](O)CO[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)CC1
• InChI: InChI=1S/C24H39ClN2O2/c1-17(2)22-8-5-18(3)13-24(22)29-16-21(28)15-26-9-11-27(12-10-26)23-14-20(25)7-6-19(23)4/h6-7,14,17-18,21-22,24,28H,5,8-13,15-16H2,1-4H3/t18-,21-,22-,24+/m0/s1
• InChIKey: WWJTXTCUTDBECO-GDXZIDHASA-N
• XLogP: 4.61
• TPSA: 35.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.04
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol (CID 6554921) is (2S)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol.

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

The canonical SMILES for (2S)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol is Cc1ccc(Cl)cc1N1CCN(C[C@H](O)CO[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)CC1.

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

The InChIKey is WWJTXTCUTDBECO-GDXZIDHASA-N. The full InChI is InChI=1S/C24H39ClN2O2/c1-17(2)22-8-5-18(3)13-24(22)29-16-21(28)15-26-9-11-27(12-10-26)23-14-20(25)7-6-19(23)4/h6-7,14,17-18,21-22,24,28H,5,8-13,15-16H2,1-4H3/t18-,21-,22-,24+/m0/s1.

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

(2S)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol has a molecular weight of 423.04 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol is sourced from PubChem (CID 6554921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).