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

C24H39ClN2O2 — CID 51629628

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

(2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol (PubChem CID 51629628) has the molecular formula C24H39ClN2O2 and a molecular weight of 423.04 g/mol. Its IUPAC name is (2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol
• PubChem CID: 51629628
• Molecular Formula: C24H39ClN2O2
• Molecular Weight: 423.04 g/mol
• Exact Mass: 422.27
• IUPAC Name: (2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol
• SMILES: CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC[C@@H](O)CN1CCN(Cc2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C24H39ClN2O2/c1-18(2)23-9-4-19(3)14-24(23)29-17-22(28)16-27-12-10-26(11-13-27)15-20-5-7-21(25)8-6-20/h5-8,18-19,22-24,28H,4,9-17H2,1-3H3/t19-,22+,23-,24+/m1/s1
• InChIKey: ANIOZVGTOILZGI-GOUWZUTHSA-N
• XLogP: 4.30
• TPSA: 35.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.04
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol (CID 51629628) is (2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol.

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

The canonical SMILES for (2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol is CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC[C@@H](O)CN1CCN(Cc2ccc(Cl)cc2)CC1.

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

The InChIKey is ANIOZVGTOILZGI-GOUWZUTHSA-N. The full InChI is InChI=1S/C24H39ClN2O2/c1-18(2)23-9-4-19(3)14-24(23)29-17-22(28)16-27-12-10-26(11-13-27)15-20-5-7-21(25)8-6-20/h5-8,18-19,22-24,28H,4,9-17H2,1-3H3/t19-,22+,23-,24+/m1/s1.

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

(2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol has a molecular weight of 423.04 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol is sourced from PubChem (CID 51629628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).