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

C23H39N2O3+ — CID 7111348

IUPAC(2R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
SMILESCOc1ccc(N2CC[NH+](C[C@@H](O)CO[C@@H]3C[C@H](C)CC(C)(C)C3)CC2)cc1
InChIInChI=1S/C23H38N2O3/c1-18-13-22(15-23(2,3)14-18)28-17-20(26)16-24-9-11-25(12-10-24)19-5-7-21(27-4)8-6-19/h5-8,18,20,22,26H,9-17H2,1-4H3/p+1/t18-,20+,22+/m0/s1
InChIKeyUBJHMGJIUMQJAG-CZTZKLFOSA-O
MW391.58 g/mol
LogP1.99
Rot. Bonds7

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

(2R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol (PubChem CID 7111348) has the molecular formula C23H39N2O3+ and a molecular weight of 391.58 g/mol. Its IUPAC name is (2R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
PubChem CID7111348
Molecular FormulaC23H39N2O3+
Molecular Weight391.58 g/mol
Exact Mass391.30
IUPAC Name(2R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
SMILESCOc1ccc(N2CC[NH+](C[C@@H](O)CO[C@@H]3C[C@H](C)CC(C)(C)C3)CC2)cc1
InChIInChI=1S/C23H38N2O3/c1-18-13-22(15-23(2,3)14-18)28-17-20(26)16-24-9-11-25(12-10-24)19-5-7-21(27-4)8-6-19/h5-8,18,20,22,26H,9-17H2,1-4H3/p+1/t18-,20+,22+/m0/s1
InChIKeyUBJHMGJIUMQJAG-CZTZKLFOSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7493726
(2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7125783
(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-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
CID 7087434
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7493494
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 1201810
(2R)-1-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7179147
(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6980317
(2R)-1-(2,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6980390
(2R)-1-[2-(4-bromophenoxy)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 9498947
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 1325518
(2R)-1-[(2S)-2-methylpiperidin-1-ium-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 2473363

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
The IUPAC name of (2R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol (CID 7111348) is (2R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol.
What is the SMILES notation for (2R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
The canonical SMILES for (2R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol is COc1ccc(N2CC[NH+](C[C@@H](O)CO[C@@H]3C[C@H](C)CC(C)(C)C3)CC2)cc1.
What is the InChIKey of (2R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
The InChIKey is UBJHMGJIUMQJAG-CZTZKLFOSA-O. The full InChI is InChI=1S/C23H38N2O3/c1-18-13-22(15-23(2,3)14-18)28-17-20(26)16-24-9-11-25(12-10-24)19-5-7-21(27-4)8-6-19/h5-8,18,20,22,26H,9-17H2,1-4H3/p+1/t18-,20+,22+/m0/s1.
What are the key properties of (2R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
(2R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1R,5R)-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-(4-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol is sourced from PubChem (CID 7111348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).