4-oxo-4-[4-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]phenyl]butanoic acid;dihydrochloride

C20H26Cl2N4O4 — CID 71477000

IUPAC4-oxo-4-[4-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]phenyl]butanoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)CCC(=O)c1ccc(OCCN2CCN(c3cnccn3)CC2)cc1
InChIInChI=1S/C20H24N4O4.2ClH/c25-18(5-6-20(26)27)16-1-3-17(4-2-16)28-14-13-23-9-11-24(12-10-23)19-15-21-7-8-22-19;;/h1-4,7-8,15H,5-6,9-14H2,(H,26,27);2*1H
InChIKeyXNFQDCBATGVBKV-UHFFFAOYSA-N
MW457.36 g/mol
LogP2.57
Rot. Bonds9

About 4-oxo-4-[4-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]phenyl]butanoic acid;dihydrochloride

4-oxo-4-[4-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]phenyl]butanoic acid;dihydrochloride (PubChem CID 71477000) has the molecular formula C20H26Cl2N4O4 and a molecular weight of 457.36 g/mol. Its IUPAC name is 4-oxo-4-[4-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]phenyl]butanoic acid;dihydrochloride.

Molecular Properties

Compound Name4-oxo-4-[4-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]phenyl]butanoic acid;dihydrochloride
PubChem CID71477000
Molecular FormulaC20H26Cl2N4O4
Molecular Weight457.36 g/mol
Exact Mass456.13
IUPAC Name4-oxo-4-[4-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]phenyl]butanoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)CCC(=O)c1ccc(OCCN2CCN(c3cnccn3)CC2)cc1
InChIInChI=1S/C20H24N4O4.2ClH/c25-18(5-6-20(26)27)16-1-3-17(4-2-16)28-14-13-23-9-11-24(12-10-23)19-15-21-7-8-22-19;;/h1-4,7-8,15H,5-6,9-14H2,(H,26,27);2*1H
InChIKeyXNFQDCBATGVBKV-UHFFFAOYSA-N
XLogP2.57
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-oxo-4-[4-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]phenyl]butanoic acid
CID 71154776
1-[4-[3-(4-pyrazin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone
CID 155565090
[4-(2-phenoxyethyl)piperazin-1-yl]-[(3R)-1-pyrazin-2-ylpiperidin-3-yl]methanone
CID 51934537
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(1-pyrazin-2-ylpiperidin-3-yl)methanone
CID 42954798
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(1-pyrazin-2-ylpiperidin-3-yl)methanone
CID 42954799
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]methanone
CID 36998536
4-[4-(2-phenoxyethyl)piperazin-1-yl]butanoic acid
CID 119134542
1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]ethanone
CID 39201900
4-oxo-4-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]phenyl]butanoic acid
CID 14423695
3-phenoxy-N-(1-pyrazin-2-ylpiperidin-4-yl)propanamide
CID 118780415
1-[4-(2-morpholin-4-ylethoxy)phenyl]butan-1-one
CID 66821978
3-[4-(3-phenoxypropanoyl)piperazin-1-yl]-1-phenylpropan-1-one
CID 110398614

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]phenyl]butanoic acid;dihydrochloride?
The IUPAC name of 4-oxo-4-[4-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]phenyl]butanoic acid;dihydrochloride (CID 71477000) is 4-oxo-4-[4-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]phenyl]butanoic acid;dihydrochloride.
What is the SMILES notation for 4-oxo-4-[4-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]phenyl]butanoic acid;dihydrochloride?
The canonical SMILES for 4-oxo-4-[4-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]phenyl]butanoic acid;dihydrochloride is Cl.Cl.O=C(O)CCC(=O)c1ccc(OCCN2CCN(c3cnccn3)CC2)cc1.
What is the InChIKey of 4-oxo-4-[4-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]phenyl]butanoic acid;dihydrochloride?
The InChIKey is XNFQDCBATGVBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4.2ClH/c25-18(5-6-20(26)27)16-1-3-17(4-2-16)28-14-13-23-9-11-24(12-10-23)19-15-21-7-8-22-19;;/h1-4,7-8,15H,5-6,9-14H2,(H,26,27);2*1H.
What are the key properties of 4-oxo-4-[4-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]phenyl]butanoic acid;dihydrochloride?
4-oxo-4-[4-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]phenyl]butanoic acid;dihydrochloride has a molecular weight of 457.36 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[4-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]phenyl]butanoic acid;dihydrochloride is sourced from PubChem (CID 71477000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).