2,6-ditert-butyl-4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenol

C27H40N2O2 — CID 2095519

IUPAC2,6-ditert-butyl-4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenol
SMILESCCOc1ccccc1N1CCN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1
InChIInChI=1S/C27H40N2O2/c1-8-31-24-12-10-9-11-23(24)29-15-13-28(14-16-29)19-20-17-21(26(2,3)4)25(30)22(18-20)27(5,6)7/h9-12,17-18,30H,8,13-16,19H2,1-7H3
InChIKeyOCDSODJBMMFMNR-UHFFFAOYSA-N
MW424.63 g/mol
LogP5.71
Rot. Bonds5

About 2,6-ditert-butyl-4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenol

2,6-ditert-butyl-4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenol (PubChem CID 2095519) has the molecular formula C27H40N2O2 and a molecular weight of 424.63 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenol
PubChem CID2095519
Molecular FormulaC27H40N2O2
Molecular Weight424.63 g/mol
Exact Mass424.31
IUPAC Name2,6-ditert-butyl-4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenol
SMILESCCOc1ccccc1N1CCN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1
InChIInChI=1S/C27H40N2O2/c1-8-31-24-12-10-9-11-23(24)29-15-13-28(14-16-29)19-20-17-21(26(2,3)4)25(30)22(18-20)27(5,6)7/h9-12,17-18,30H,8,13-16,19H2,1-7H3
InChIKeyOCDSODJBMMFMNR-UHFFFAOYSA-N
XLogP5.71
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperidin-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 3901784
4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenol
CID 754014
2-bromo-4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-6-methoxyphenol
CID 1376813
1-(2-ethoxyphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine
CID 2846107
2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-4-methylphenol
CID 71944651
1-(2-ethoxyphenyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 2845250
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-4-yl]methanone
CID 3435768
6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol
CID 4816117
1-(2-ethoxyphenyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 791208
1-(2-ethoxyphenyl)-4-[(2-phenylphenyl)methyl]piperazine
CID 71678171
1-(1-benzofuran-3-ylmethyl)-4-(2-ethoxyphenyl)piperazine
CID 11186738
4-[4-(2-ethoxyphenyl)piperazin-1-yl]butanoic acid
CID 119134368

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenol (CID 2095519) is 2,6-ditert-butyl-4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenol is CCOc1ccccc1N1CCN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1.
What is the InChIKey of 2,6-ditert-butyl-4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenol?
The InChIKey is OCDSODJBMMFMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O2/c1-8-31-24-12-10-9-11-23(24)29-15-13-28(14-16-29)19-20-17-21(26(2,3)4)25(30)22(18-20)27(5,6)7/h9-12,17-18,30H,8,13-16,19H2,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenol?
2,6-ditert-butyl-4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenol has a molecular weight of 424.63 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 2095519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).