(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol

C23H39N2O3+ — CID 7493726

IUPAC(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
SMILESCOc1ccccc1N1CC[NH+](C[C@@H](O)CO[C@H]2C[C@@H](C)CC(C)(C)C2)CC1
InChIInChI=1S/C23H38N2O3/c1-18-13-20(15-23(2,3)14-18)28-17-19(26)16-24-9-11-25(12-10-24)21-7-5-6-8-22(21)27-4/h5-8,18-20,26H,9-17H2,1-4H3/p+1/t18-,19-,20+/m1/s1
InChIKeyXIPZSAOLIQXKFT-AQNXPRMDSA-O
MW391.58 g/mol
LogP1.99
Rot. Bonds7

About (2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol

(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol (PubChem CID 7493726) has the molecular formula C23H39N2O3+ and a molecular weight of 391.58 g/mol. Its IUPAC name is (2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
PubChem CID7493726
Molecular FormulaC23H39N2O3+
Molecular Weight391.58 g/mol
Exact Mass391.30
IUPAC Name(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
SMILESCOc1ccccc1N1CC[NH+](C[C@@H](O)CO[C@H]2C[C@@H](C)CC(C)(C)C2)CC1
InChIInChI=1S/C23H38N2O3/c1-18-13-20(15-23(2,3)14-18)28-17-19(26)16-24-9-11-25(12-10-24)21-7-5-6-8-22(21)27-4/h5-8,18-20,26H,9-17H2,1-4H3/p+1/t18-,19-,20+/m1/s1
InChIKeyXIPZSAOLIQXKFT-AQNXPRMDSA-O
XLogP1.99
TPSA46.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.58
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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-(4-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7111348
(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7493647
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol
CID 7087756
(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-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-propan-2-yloxypropan-2-ol
CID 4744347
(2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7070607
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(2S)-2-phenylpropoxy]propan-2-ol
CID 7150415
(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-(3-methoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 2046839
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1R)-1-phenylpropoxy]propan-2-ol
CID 7124558
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 7058734

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
The IUPAC name of (2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol (CID 7493726) is (2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol.
What is the SMILES notation for (2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
The canonical SMILES for (2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol is COc1ccccc1N1CC[NH+](C[C@@H](O)CO[C@H]2C[C@@H](C)CC(C)(C)C2)CC1.
What is the InChIKey of (2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
The InChIKey is XIPZSAOLIQXKFT-AQNXPRMDSA-O. The full InChI is InChI=1S/C23H38N2O3/c1-18-13-20(15-23(2,3)14-18)28-17-19(26)16-24-9-11-25(12-10-24)21-7-5-6-8-22(21)27-4/h5-8,18-20,26H,9-17H2,1-4H3/p+1/t18-,19-,20+/m1/s1.
What are the key properties of (2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol has a molecular weight of 391.58 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol is sourced from PubChem (CID 7493726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).