4-[4-[(2S)-2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butanoic acid

C18H26N2O4 — CID 129381820

IUPAC4-[4-[(2S)-2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butanoic acid
SMILESCc1ccccc1O[C@@H](C)C(=O)N1CCN(CCCC(=O)O)CC1
InChIInChI=1S/C18H26N2O4/c1-14-6-3-4-7-16(14)24-15(2)18(23)20-12-10-19(11-13-20)9-5-8-17(21)22/h3-4,6-7,15H,5,8-13H2,1-2H3,(H,21,22)/t15-/m0/s1
InChIKeySXQOGYGOIKLPCF-HNNXBMFYSA-N
MW334.42 g/mol
LogP1.77
Rot. Bonds7

About 4-[4-[(2S)-2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butanoic acid

4-[4-[(2S)-2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butanoic acid (PubChem CID 129381820) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-[4-[(2S)-2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[(2S)-2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butanoic acid
PubChem CID129381820
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name4-[4-[(2S)-2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butanoic acid
SMILESCc1ccccc1O[C@@H](C)C(=O)N1CCN(CCCC(=O)O)CC1
InChIInChI=1S/C18H26N2O4/c1-14-6-3-4-7-16(14)24-15(2)18(23)20-12-10-19(11-13-20)9-5-8-17(21)22/h3-4,6-7,15H,5,8-13H2,1-2H3,(H,21,22)/t15-/m0/s1
InChIKeySXQOGYGOIKLPCF-HNNXBMFYSA-N
XLogP1.77
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[(2R)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid
CID 125151357
(2S)-2-amino-3-methyl-1-[4-[2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119331024
(2S)-2-(2-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one
CID 7375104
1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one
CID 57442735
(2S)-1-(4-ethylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)propan-1-one
CID 27212390
(2R)-1-(4-benzylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)propan-1-one
CID 92679201
(2S)-2-(2-methylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 1254913
2-(2-methylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 2976964
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one
CID 4039169
(2R)-1-(4-ethylpiperazin-1-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 9181761
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one
CID 38010558
2-(2-methylphenoxy)-1-[4-(piperidine-4-carbonyl)piperazin-1-yl]propan-1-one
CID 119331005

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butanoic acid?
The IUPAC name of 4-[4-[(2S)-2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butanoic acid (CID 129381820) is 4-[4-[(2S)-2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[(2S)-2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[(2S)-2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butanoic acid is Cc1ccccc1O[C@@H](C)C(=O)N1CCN(CCCC(=O)O)CC1.
What is the InChIKey of 4-[4-[(2S)-2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butanoic acid?
The InChIKey is SXQOGYGOIKLPCF-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-14-6-3-4-7-16(14)24-15(2)18(23)20-12-10-19(11-13-20)9-5-8-17(21)22/h3-4,6-7,15H,5,8-13H2,1-2H3,(H,21,22)/t15-/m0/s1.
What are the key properties of 4-[4-[(2S)-2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butanoic acid?
4-[4-[(2S)-2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butanoic acid has a molecular weight of 334.42 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-2-(2-methylphenoxy)propanoyl]piperazin-1-yl]butanoic acid is sourced from PubChem (CID 129381820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).