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

C30H46N2O3 — CID 91670379

IUPAC1-(4-benzylpiperazin-1-yl)-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol
SMILESCC(C)(C)CC(C)(C)c1ccc(OCCOCC(O)CN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C30H46N2O3/c1-29(2,3)24-30(4,5)26-11-13-28(14-12-26)35-20-19-34-23-27(33)22-32-17-15-31(16-18-32)21-25-9-7-6-8-10-25/h6-14,27,33H,15-24H2,1-5H3
InChIKeyRSFFWTLGRMOWDD-UHFFFAOYSA-N
MW482.71 g/mol
LogP4.97
Rot. Bonds12

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

1-(4-benzylpiperazin-1-yl)-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol (PubChem CID 91670379) has the molecular formula C30H46N2O3 and a molecular weight of 482.71 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol
PubChem CID91670379
Molecular FormulaC30H46N2O3
Molecular Weight482.71 g/mol
Exact Mass482.35
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol
SMILESCC(C)(C)CC(C)(C)c1ccc(OCCOCC(O)CN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C30H46N2O3/c1-29(2,3)24-30(4,5)26-11-13-28(14-12-26)35-20-19-34-23-27(33)22-32-17-15-31(16-18-32)21-25-9-7-6-8-10-25/h6-14,27,33H,15-24H2,1-5H3
InChIKeyRSFFWTLGRMOWDD-UHFFFAOYSA-N
XLogP4.97
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.71
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol
CID 100798354
1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol;dihydrochloride
CID 2867039
1-[2-(4-tert-butylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 16807101
(2R)-1-(4-benzylpiperazin-1-yl)-3-[2-(2,6-dimethylphenoxy)ethoxy]propan-2-ol
CID 7150298
(2S)-1-(4-benzylpiperazin-1-yl)-3-[2-(2,6-dimethylphenoxy)ethoxy]propan-2-ol
CID 7150300
1-(azepan-1-yl)-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol
CID 18807362
1-(4-benzylpiperazin-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;dihydrochloride
CID 2867463
1-(4-benzylpiperazin-1-yl)-3-(4-methylphenoxy)propan-2-ol;dihydrochloride
CID 18593233
(R)-benzyl-cyclohexyl-[(2R)-2-hydroxy-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propyl]-methylazanium
CID 124768456
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 991009
(2R)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 27532210
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 1109343

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol (CID 91670379) is 1-(4-benzylpiperazin-1-yl)-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol is CC(C)(C)CC(C)(C)c1ccc(OCCOCC(O)CN2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol?
The InChIKey is RSFFWTLGRMOWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2O3/c1-29(2,3)24-30(4,5)26-11-13-28(14-12-26)35-20-19-34-23-27(33)22-32-17-15-31(16-18-32)21-25-9-7-6-8-10-25/h6-14,27,33H,15-24H2,1-5H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol?
1-(4-benzylpiperazin-1-yl)-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol has a molecular weight of 482.71 g/mol, XLogP of 4.97, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol is sourced from PubChem (CID 91670379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).