2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid

C20H31N3O3 — CID 19602969

IUPAC2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid
SMILESCC(Oc1ccc(N2CCN(CCC3CCNCC3)CC2)cc1)C(=O)O
InChIInChI=1S/C20H31N3O3/c1-16(20(24)25)26-19-4-2-18(3-5-19)23-14-12-22(13-15-23)11-8-17-6-9-21-10-7-17/h2-5,16-17,21H,6-15H2,1H3,(H,24,25)
InChIKeyLBTXGILQVZFAMZ-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.05
Rot. Bonds7

About 2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid

2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid (PubChem CID 19602969) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid
PubChem CID19602969
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid
SMILESCC(Oc1ccc(N2CCN(CCC3CCNCC3)CC2)cc1)C(=O)O
InChIInChI=1S/C20H31N3O3/c1-16(20(24)25)26-19-4-2-18(3-5-19)23-14-12-22(13-15-23)11-8-17-6-9-21-10-7-17/h2-5,16-17,21H,6-15H2,1H3,(H,24,25)
InChIKeyLBTXGILQVZFAMZ-UHFFFAOYSA-N
XLogP2.05
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid
CID 19602966
butyl 2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate
CID 19602691
methyl 3-(4-chlorophenyl)-2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoate
CID 19602703
3-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]propanoic acid;dihydrochloride
CID 19602805
2-hydroxy-N-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]acetamide
CID 71220306
2-[4-[(4-piperazin-1-ylbenzoyl)amino]phenoxy]propanoic acid
CID 54057200
2-[4-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]phenoxy]acetic acid;hydrochloride
CID 19602881
2-[6-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]pyridazin-3-yl]oxyacetic acid
CID 19602888
7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-(4-piperidin-1-ylphenoxy)propanoic acid
CID 21405699
1-(3-methylphenyl)-4-(2-piperidin-4-ylethyl)piperazine;dihydrochloride
CID 120663604
2-(4-fluorophenoxy)-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide
CID 46601982
1-[2-(1-phenylpiperidin-4-yl)ethyl]piperazine
CID 171069708

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid?
The IUPAC name of 2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid (CID 19602969) is 2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid is CC(Oc1ccc(N2CCN(CCC3CCNCC3)CC2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid?
The InChIKey is LBTXGILQVZFAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-16(20(24)25)26-19-4-2-18(3-5-19)23-14-12-22(13-15-23)11-8-17-6-9-21-10-7-17/h2-5,16-17,21H,6-15H2,1H3,(H,24,25).
What are the key properties of 2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid?
2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid has a molecular weight of 361.49 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid is sourced from PubChem (CID 19602969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).