2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]acetic acid

C26H42N2O3 — CID 23141663

IUPAC2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]acetic acid
SMILESCCCCN1CCN(c2cc(OCC(=O)O)ccc2C2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C26H42N2O3/c1-5-6-13-27-14-16-28(17-15-27)24-18-22(31-19-25(29)30)11-12-23(24)20-7-9-21(10-8-20)26(2,3)4/h11-12,18,20-21H,5-10,13-17,19H2,1-4H3,(H,29,30)
InChIKeyQXHMPDYRCBSYBT-UHFFFAOYSA-N
MW430.63 g/mol
LogP5.39
Rot. Bonds8

About 2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]acetic acid

2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]acetic acid (PubChem CID 23141663) has the molecular formula C26H42N2O3 and a molecular weight of 430.63 g/mol. Its IUPAC name is 2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]acetic acid
PubChem CID23141663
Molecular FormulaC26H42N2O3
Molecular Weight430.63 g/mol
Exact Mass430.32
IUPAC Name2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]acetic acid
SMILESCCCCN1CCN(c2cc(OCC(=O)O)ccc2C2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C26H42N2O3/c1-5-6-13-27-14-16-28(17-15-27)24-18-22(31-19-25(29)30)11-12-23(24)20-7-9-21(10-8-20)26(2,3)4/h11-12,18,20-21H,5-10,13-17,19H2,1-4H3,(H,29,30)
InChIKeyQXHMPDYRCBSYBT-UHFFFAOYSA-N
XLogP5.39
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]-N,N-dimethylacetamide
CID 58767707
2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]-N,N-diethylethanamine
CID 58767823
methyl 4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)benzoate
CID 58767708
1-butyl-4-[5-tert-butyl-2-(4-tert-butylcyclohexyl)phenyl]piperazine
CID 23142503
methyl 2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenyl]acetate;hydrochloride
CID 69219040
2-[1-[3-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)phenyl]piperidin-4-yl]oxyacetic acid
CID 58767706
1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-pyrrolidin-1-ylphenyl]piperazine;hydrochloride
CID 23141815
4-[4-[2-(4-tert-butylcyclohexyl)phenyl]piperazin-1-yl]butanoic acid
CID 174516681
[3-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)phenyl]methanamine
CID 23141912
1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-methoxy-4-piperidin-1-ylphenyl]piperazine
CID 23141719
1-[3-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)phenyl]piperidin-4-one
CID 58767818
4-[4-(4-tert-butylcyclohexyl)-5-(4-butylpiperazin-1-yl)-2-methoxyphenyl]morpholine
CID 23142601

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]acetic acid (CID 23141663) is 2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]acetic acid is CCCCN1CCN(c2cc(OCC(=O)O)ccc2C2CCC(C(C)(C)C)CC2)CC1.
What is the InChIKey of 2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]acetic acid?
The InChIKey is QXHMPDYRCBSYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O3/c1-5-6-13-27-14-16-28(17-15-27)24-18-22(31-19-25(29)30)11-12-23(24)20-7-9-21(10-8-20)26(2,3)4/h11-12,18,20-21H,5-10,13-17,19H2,1-4H3,(H,29,30).
What are the key properties of 2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]acetic acid?
2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]acetic acid has a molecular weight of 430.63 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]acetic acid is sourced from PubChem (CID 23141663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).