(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol

C23H40N2O2+2 — CID 7493647

IUPAC(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
SMILESC[C@H]1C[C@H](OC[C@H](O)C[NH+]2CC[NH+](Cc3ccccc3)CC2)CC(C)(C)C1
InChIInChI=1S/C23H38N2O2/c1-19-13-22(15-23(2,3)14-19)27-18-21(26)17-25-11-9-24(10-12-25)16-20-7-5-4-6-8-20/h4-8,19,21-22,26H,9-18H2,1-3H3/p+2/t19-,21+,22-/m0/s1
InChIKeySFIMEMADLNGLGG-NNWRFLSQSA-P
MW376.59 g/mol
LogP0.56
Rot. Bonds7

About (2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol

(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol (PubChem CID 7493647) has the molecular formula C23H40N2O2+2 and a molecular weight of 376.59 g/mol. Its IUPAC name is (2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
PubChem CID7493647
Molecular FormulaC23H40N2O2+2
Molecular Weight376.59 g/mol
Exact Mass376.31
IUPAC Name(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
SMILESC[C@H]1C[C@H](OC[C@H](O)C[NH+]2CC[NH+](Cc3ccccc3)CC2)CC(C)(C)C1
InChIInChI=1S/C23H38N2O2/c1-19-13-22(15-23(2,3)14-19)27-18-21(26)17-25-11-9-24(10-12-25)16-20-7-5-4-6-8-20/h4-8,19,21-22,26H,9-18H2,1-3H3/p+2/t19-,21+,22-/m0/s1
InChIKeySFIMEMADLNGLGG-NNWRFLSQSA-P
XLogP0.56
TPSA38.34 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.59
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7179147
(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
CID 7087426
(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 6959938
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7493726
1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol
CID 2892075
(2R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7111348
(2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7125783
1-(4-benzylpiperazine-1,4-diium-1-yl)-3-propan-2-yloxypropan-2-ol
CID 4745977
(2R)-1-[(2S)-2-methylpiperidin-1-ium-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 2473363
1-amino-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol
CID 2770887
[1-bromo-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-yl]benzene
CID 65016054
(2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 8741479

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
The IUPAC name of (2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol (CID 7493647) is (2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol.
What is the SMILES notation for (2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
The canonical SMILES for (2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol is C[C@H]1C[C@H](OC[C@H](O)C[NH+]2CC[NH+](Cc3ccccc3)CC2)CC(C)(C)C1.
What is the InChIKey of (2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
The InChIKey is SFIMEMADLNGLGG-NNWRFLSQSA-P. The full InChI is InChI=1S/C23H38N2O2/c1-19-13-22(15-23(2,3)14-19)27-18-21(26)17-25-11-9-24(10-12-25)16-20-7-5-4-6-8-20/h4-8,19,21-22,26H,9-18H2,1-3H3/p+2/t19-,21+,22-/m0/s1.
What are the key properties of (2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol has a molecular weight of 376.59 g/mol, XLogP of 0.56, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol is sourced from PubChem (CID 7493647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).