2-[4-[1-imidazol-1-yl-2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)ethyl]phenoxy]acetic acid

C22H29N5O4 — CID 70345173

IUPAC2-[4-[1-imidazol-1-yl-2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)ethyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(CN2CCN(C3CCNCC3)CC2=O)n2ccnc2)cc1
InChIInChI=1S/C22H29N5O4/c28-21-14-25(18-5-7-23-8-6-18)11-12-26(21)13-20(27-10-9-24-16-27)17-1-3-19(4-2-17)31-15-22(29)30/h1-4,9-10,16,18,20,23H,5-8,11-15H2,(H,29,30)
InChIKeyHGKLRJCCHSCKTL-UHFFFAOYSA-N
MW427.51 g/mol
LogP0.83
Rot. Bonds8

About 2-[4-[1-imidazol-1-yl-2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)ethyl]phenoxy]acetic acid

2-[4-[1-imidazol-1-yl-2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)ethyl]phenoxy]acetic acid (PubChem CID 70345173) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-[4-[1-imidazol-1-yl-2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[1-imidazol-1-yl-2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)ethyl]phenoxy]acetic acid
PubChem CID70345173
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Name2-[4-[1-imidazol-1-yl-2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)ethyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(CN2CCN(C3CCNCC3)CC2=O)n2ccnc2)cc1
InChIInChI=1S/C22H29N5O4/c28-21-14-25(18-5-7-23-8-6-18)11-12-26(21)13-20(27-10-9-24-16-27)17-1-3-19(4-2-17)31-15-22(29)30/h1-4,9-10,16,18,20,23H,5-8,11-15H2,(H,29,30)
InChIKeyHGKLRJCCHSCKTL-UHFFFAOYSA-N
XLogP0.83
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-imidazol-1-yl-2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[1-imidazol-1-yl-2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)ethyl]phenoxy]acetic acid (CID 70345173) is 2-[4-[1-imidazol-1-yl-2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[1-imidazol-1-yl-2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[1-imidazol-1-yl-2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)ethyl]phenoxy]acetic acid is O=C(O)COc1ccc(C(CN2CCN(C3CCNCC3)CC2=O)n2ccnc2)cc1.
What is the InChIKey of 2-[4-[1-imidazol-1-yl-2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)ethyl]phenoxy]acetic acid?
The InChIKey is HGKLRJCCHSCKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4/c28-21-14-25(18-5-7-23-8-6-18)11-12-26(21)13-20(27-10-9-24-16-27)17-1-3-19(4-2-17)31-15-22(29)30/h1-4,9-10,16,18,20,23H,5-8,11-15H2,(H,29,30).
What are the key properties of 2-[4-[1-imidazol-1-yl-2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)ethyl]phenoxy]acetic acid?
2-[4-[1-imidazol-1-yl-2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)ethyl]phenoxy]acetic acid has a molecular weight of 427.51 g/mol, XLogP of 0.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-imidazol-1-yl-2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)ethyl]phenoxy]acetic acid is sourced from PubChem (CID 70345173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).