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

C21H33N3O3 — CID 19602966

IUPAC2-methyl-2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(N2CCN(CCC3CCNCC3)CC2)cc1)C(=O)O
InChIInChI=1S/C21H33N3O3/c1-21(2,20(25)26)27-19-5-3-18(4-6-19)24-15-13-23(14-16-24)12-9-17-7-10-22-11-8-17/h3-6,17,22H,7-16H2,1-2H3,(H,25,26)
InChIKeyYSIYHWBMJIWYSW-UHFFFAOYSA-N
MW375.51 g/mol
LogP2.44
Rot. Bonds7

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

2-methyl-2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid (PubChem CID 19602966) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is 2-methyl-2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid
PubChem CID19602966
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name2-methyl-2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(N2CCN(CCC3CCNCC3)CC2)cc1)C(=O)O
InChIInChI=1S/C21H33N3O3/c1-21(2,20(25)26)27-19-5-3-18(4-6-19)24-15-13-23(14-16-24)12-9-17-7-10-22-11-8-17/h3-6,17,22H,7-16H2,1-2H3,(H,25,26)
InChIKeyYSIYHWBMJIWYSW-UHFFFAOYSA-N
XLogP2.44
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.44
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-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid
CID 19602969
butyl 2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate
CID 19602691
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
methyl 3-(4-chlorophenyl)-2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoate
CID 19602703
2-[4-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]phenoxy]acetic acid;hydrochloride
CID 19602881
1-(3-methylphenyl)-4-(2-piperidin-4-ylethyl)piperazine;dihydrochloride
CID 120663604
1-[2-(1-phenylpiperidin-4-yl)ethyl]piperazine
CID 171069708
2-[6-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]pyridazin-3-yl]oxyacetic acid
CID 19602888
4-(4-methylpiperazin-1-yl)-N-(piperidin-4-ylmethyl)aniline
CID 112719835
2-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid
CID 22399353
2-(4-chlorophenoxy)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methylpropanamide
CID 34995850

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid (CID 19602966) is 2-methyl-2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid is CC(C)(Oc1ccc(N2CCN(CCC3CCNCC3)CC2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid?
The InChIKey is YSIYHWBMJIWYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-21(2,20(25)26)27-19-5-3-18(4-6-19)24-15-13-23(14-16-24)12-9-17-7-10-22-11-8-17/h3-6,17,22H,7-16H2,1-2H3,(H,25,26).
What are the key properties of 2-methyl-2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid?
2-methyl-2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid has a molecular weight of 375.51 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid is sourced from PubChem (CID 19602966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).