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

C25H40N2O4 — CID 92763848

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

(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol (PubChem CID 92763848) has the molecular formula C25H40N2O4 and a molecular weight of 432.61 g/mol. Its IUPAC name is (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol
• PubChem CID: 92763848
• Molecular Formula: C25H40N2O4
• Molecular Weight: 432.61 g/mol
• Exact Mass: 432.30
• IUPAC Name: (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(1R,2S,5S)-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(Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C25H40N2O4/c1-18(2)22-6-4-19(3)12-24(22)29-16-21(28)15-27-10-8-26(9-11-27)14-20-5-7-23-25(13-20)31-17-30-23/h5,7,13,18-19,21-22,24,28H,4,6,8-12,14-17H2,1-3H3/t19-,21+,22-,24+/m0/s1
• InChIKey: KNUYMKCLEZNCKC-AYEXWZOKSA-N
• XLogP: 3.37
• TPSA: 54.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.61
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol (CID 92763848) is (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol.

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

The canonical SMILES for (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(1R,2S,5S)-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(Cc2ccc3c(c2)OCO3)CC1.

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

The InChIKey is KNUYMKCLEZNCKC-AYEXWZOKSA-N. The full InChI is InChI=1S/C25H40N2O4/c1-18(2)22-6-4-19(3)12-24(22)29-16-21(28)15-27-10-8-26(9-11-27)14-20-5-7-23-25(13-20)31-17-30-23/h5,7,13,18-19,21-22,24,28H,4,6,8-12,14-17H2,1-3H3/t19-,21+,22-,24+/m0/s1.

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

(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol has a molecular weight of 432.61 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol is sourced from PubChem (CID 92763848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).