2-[1-[3-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)phenyl]piperidin-4-yl]oxyacetic acid

C31H51N3O3 — CID 58767706

IUPAC2-[1-[3-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)phenyl]piperidin-4-yl]oxyacetic acid
SMILESCCCCN1CCN(c2ccc(N3CCC(OCC(=O)O)CC3)cc2C2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C31H51N3O3/c1-5-6-15-32-18-20-34(21-19-32)29-12-11-26(33-16-13-27(14-17-33)37-23-30(35)36)22-28(29)24-7-9-25(10-8-24)31(2,3)4/h11-12,22,24-25,27H,5-10,13-21,23H2,1-4H3,(H,35,36)
InChIKeyBXCCEHWCWUEFLX-UHFFFAOYSA-N
MW513.77 g/mol
LogP6.00
Rot. Bonds9

About 2-[1-[3-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)phenyl]piperidin-4-yl]oxyacetic acid

2-[1-[3-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)phenyl]piperidin-4-yl]oxyacetic acid (PubChem CID 58767706) has the molecular formula C31H51N3O3 and a molecular weight of 513.77 g/mol. Its IUPAC name is 2-[1-[3-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)phenyl]piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[3-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)phenyl]piperidin-4-yl]oxyacetic acid
PubChem CID58767706
Molecular FormulaC31H51N3O3
Molecular Weight513.77 g/mol
Exact Mass513.39
IUPAC Name2-[1-[3-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)phenyl]piperidin-4-yl]oxyacetic acid
SMILESCCCCN1CCN(c2ccc(N3CCC(OCC(=O)O)CC3)cc2C2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C31H51N3O3/c1-5-6-15-32-18-20-34(21-19-32)29-12-11-26(33-16-13-27(14-17-33)37-23-30(35)36)22-28(29)24-7-9-25(10-8-24)31(2,3)4/h11-12,22,24-25,27H,5-10,13-21,23H2,1-4H3,(H,35,36)
InChIKeyBXCCEHWCWUEFLX-UHFFFAOYSA-N
XLogP6.00
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.77
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)phenyl]piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[3-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)phenyl]piperidin-4-yl]oxyacetic acid (CID 58767706) is 2-[1-[3-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)phenyl]piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[3-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)phenyl]piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[3-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)phenyl]piperidin-4-yl]oxyacetic acid is CCCCN1CCN(c2ccc(N3CCC(OCC(=O)O)CC3)cc2C2CCC(C(C)(C)C)CC2)CC1.
What is the InChIKey of 2-[1-[3-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)phenyl]piperidin-4-yl]oxyacetic acid?
The InChIKey is BXCCEHWCWUEFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51N3O3/c1-5-6-15-32-18-20-34(21-19-32)29-12-11-26(33-16-13-27(14-17-33)37-23-30(35)36)22-28(29)24-7-9-25(10-8-24)31(2,3)4/h11-12,22,24-25,27H,5-10,13-21,23H2,1-4H3,(H,35,36).
What are the key properties of 2-[1-[3-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)phenyl]piperidin-4-yl]oxyacetic acid?
2-[1-[3-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)phenyl]piperidin-4-yl]oxyacetic acid has a molecular weight of 513.77 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)phenyl]piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 58767706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).