2-(4-methylpiperazin-1-yl)-2-(4-pentoxyphenyl)acetic acid

C18H28N2O3 — CID 83978656

IUPAC2-(4-methylpiperazin-1-yl)-2-(4-pentoxyphenyl)acetic acid
SMILESCCCCCOc1ccc(C(C(=O)O)N2CCN(C)CC2)cc1
InChIInChI=1S/C18H28N2O3/c1-3-4-5-14-23-16-8-6-15(7-9-16)17(18(21)22)20-12-10-19(2)11-13-20/h6-9,17H,3-5,10-14H2,1-2H3,(H,21,22)
InChIKeyKWECGGXUDGWIQC-UHFFFAOYSA-N
MW320.43 g/mol
LogP2.63
Rot. Bonds8

About 2-(4-methylpiperazin-1-yl)-2-(4-pentoxyphenyl)acetic acid

2-(4-methylpiperazin-1-yl)-2-(4-pentoxyphenyl)acetic acid (PubChem CID 83978656) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-2-(4-pentoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-2-(4-pentoxyphenyl)acetic acid
PubChem CID83978656
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name2-(4-methylpiperazin-1-yl)-2-(4-pentoxyphenyl)acetic acid
SMILESCCCCCOc1ccc(C(C(=O)O)N2CCN(C)CC2)cc1
InChIInChI=1S/C18H28N2O3/c1-3-4-5-14-23-16-8-6-15(7-9-16)17(18(21)22)20-12-10-19(2)11-13-20/h6-9,17H,3-5,10-14H2,1-2H3,(H,21,22)
InChIKeyKWECGGXUDGWIQC-UHFFFAOYSA-N
XLogP2.63
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-piperidin-1-yl-2-(4-propoxyphenyl)acetic acid
CID 62496811
2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 59570503
(2S)-2-(4-ethoxyphenyl)-2-piperidin-1-ylacetic acid
CID 27378597
2-(3-chloro-4-propoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 83979811
(2S)-2-(4-ethoxyphenyl)-2-morpholin-4-ylacetic acid
CID 27378601
(2R)-2-[4-(2-methoxyethoxy)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
CID 97208791
2-(4-methylpiperazin-1-yl)-1-(4-octadecoxyphenyl)ethanone
CID 170861782
3-(4-ethoxyphenyl)-3-(4-methylpiperazin-1-yl)propanoic acid
CID 65419472
1-(4-methylpiperazin-1-yl)-4-(4-pentoxyphenyl)butane-1,4-dione
CID 112759546
1-methyl-4-[(4-pentoxyphenyl)methyl]piperazine
CID 112798089
2-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 112540416
(2S)-4-amino-2-(4-hexoxyphenyl)-4-oxobutanoic acid
CID 7037672

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-2-(4-pentoxyphenyl)acetic acid?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-2-(4-pentoxyphenyl)acetic acid (CID 83978656) is 2-(4-methylpiperazin-1-yl)-2-(4-pentoxyphenyl)acetic acid.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-2-(4-pentoxyphenyl)acetic acid?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-2-(4-pentoxyphenyl)acetic acid is CCCCCOc1ccc(C(C(=O)O)N2CCN(C)CC2)cc1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-2-(4-pentoxyphenyl)acetic acid?
The InChIKey is KWECGGXUDGWIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-3-4-5-14-23-16-8-6-15(7-9-16)17(18(21)22)20-12-10-19(2)11-13-20/h6-9,17H,3-5,10-14H2,1-2H3,(H,21,22).
What are the key properties of 2-(4-methylpiperazin-1-yl)-2-(4-pentoxyphenyl)acetic acid?
2-(4-methylpiperazin-1-yl)-2-(4-pentoxyphenyl)acetic acid has a molecular weight of 320.43 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-2-(4-pentoxyphenyl)acetic acid is sourced from PubChem (CID 83978656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).