(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol

C30H46N2O4 — CID 100798354

IUPAC(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol
SMILESCOc1ccccc1N1CCN(C[C@@H](O)COCCOc2ccc(C(C)(C)CC(C)(C)C)cc2)CC1
InChIInChI=1S/C30H46N2O4/c1-29(2,3)23-30(4,5)24-11-13-26(14-12-24)36-20-19-35-22-25(33)21-31-15-17-32(18-16-31)27-9-7-8-10-28(27)34-6/h7-14,25,33H,15-23H2,1-6H3/t25-/m1/s1
InChIKeySOKMPDYFAWNQAY-RUZDIDTESA-N
MW498.71 g/mol
LogP4.99
Rot. Bonds12

About (2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol

(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol (PubChem CID 100798354) has the molecular formula C30H46N2O4 and a molecular weight of 498.71 g/mol. Its IUPAC name is (2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol
PubChem CID100798354
Molecular FormulaC30H46N2O4
Molecular Weight498.71 g/mol
Exact Mass498.35
IUPAC Name(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol
SMILESCOc1ccccc1N1CCN(C[C@@H](O)COCCOc2ccc(C(C)(C)CC(C)(C)C)cc2)CC1
InChIInChI=1S/C30H46N2O4/c1-29(2,3)23-30(4,5)24-11-13-26(14-12-24)36-20-19-35-22-25(33)21-31-15-17-32(18-16-31)27-9-7-8-10-28(27)34-6/h7-14,25,33H,15-23H2,1-6H3/t25-/m1/s1
InChIKeySOKMPDYFAWNQAY-RUZDIDTESA-N
XLogP4.99
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.71
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 27532210
1-[2-(4-bromophenoxy)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride
CID 15945593
1-(4-benzylpiperazin-1-yl)-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol
CID 91670379
1-(4-tert-butylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 16807037
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[2-(2-propan-2-ylphenoxy)ethoxy]propan-2-ol
CID 30930100
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol;dihydrochloride
CID 16813381
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-undecoxypropan-2-ol
CID 110181867
1-(3,5-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 110183755
1-[2-(4-tert-butylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 16807101
(2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 7070608
1-(azepan-1-yl)-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol
CID 18807362
(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 829697

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol?
The IUPAC name of (2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol (CID 100798354) is (2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol?
The canonical SMILES for (2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol is COc1ccccc1N1CCN(C[C@@H](O)COCCOc2ccc(C(C)(C)CC(C)(C)C)cc2)CC1.
What is the InChIKey of (2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol?
The InChIKey is SOKMPDYFAWNQAY-RUZDIDTESA-N. The full InChI is InChI=1S/C30H46N2O4/c1-29(2,3)23-30(4,5)24-11-13-26(14-12-24)36-20-19-35-22-25(33)21-31-15-17-32(18-16-31)27-9-7-8-10-28(27)34-6/h7-14,25,33H,15-23H2,1-6H3/t25-/m1/s1.
What are the key properties of (2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol?
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol has a molecular weight of 498.71 g/mol, XLogP of 4.99, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol is sourced from PubChem (CID 100798354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).