2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-4-methylbenzene-1,3-dicarboxylic acid

C23H28N2O5 — CID 150681071

IUPAC2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-4-methylbenzene-1,3-dicarboxylic acid
SMILESCc1ccc(C(=O)O)c(CCCCN2CCN(c3ccccc3O)CC2)c1C(=O)O
InChIInChI=1S/C23H28N2O5/c1-16-9-10-18(22(27)28)17(21(16)23(29)30)6-4-5-11-24-12-14-25(15-13-24)19-7-2-3-8-20(19)26/h2-3,7-10,26H,4-6,11-15H2,1H3,(H,27,28)(H,29,30)
InChIKeyJHWMCEUAXABCMX-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.24
Rot. Bonds8

About 2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-4-methylbenzene-1,3-dicarboxylic acid

2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-4-methylbenzene-1,3-dicarboxylic acid (PubChem CID 150681071) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-4-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-4-methylbenzene-1,3-dicarboxylic acid
PubChem CID150681071
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-4-methylbenzene-1,3-dicarboxylic acid
SMILESCc1ccc(C(=O)O)c(CCCCN2CCN(c3ccccc3O)CC2)c1C(=O)O
InChIInChI=1S/C23H28N2O5/c1-16-9-10-18(22(27)28)17(21(16)23(29)30)6-4-5-11-24-12-14-25(15-13-24)19-7-2-3-8-20(19)26/h2-3,7-10,26H,4-6,11-15H2,1H3,(H,27,28)(H,29,30)
InChIKeyJHWMCEUAXABCMX-UHFFFAOYSA-N
XLogP3.24
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-{[4-(2-Methoxyphenyl)piperazin-1-yl]methyl}benzoic acid
CID 698094
3-(4-(2-Hydroxyphenyl)piperazin-1-yl)-1-(naphthalen-2-yl)propan-1-one
CID 10689888
1-[4-(2-Hydroxyphenyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 24980943
[4-[4-(2-Hydroxyphenyl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 2527095
N-(2-hydroxy-5-phenylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 59627322
2-(2-hydroxyphenyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-6-carboxylic acid
CID 781895
4-[(2-fluoro-4-hydroxy-N-methylanilino)methyl]-2-methylbenzoic acid
CID 141189675
4-[[4-(4-Cyano-2-hydroxyphenyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 166666832
2-ethyl-4-[(2-fluoro-4-hydroxy-N-methylanilino)methyl]benzoic acid
CID 174566095
[4-(2-Hydroxyphenyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 9078946
(3-Fluoro-4-methylphenyl)-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 33801158
(5-Fluoro-2-methylphenyl)-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 36929351

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-4-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-4-methylbenzene-1,3-dicarboxylic acid (CID 150681071) is 2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-4-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-4-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-4-methylbenzene-1,3-dicarboxylic acid is Cc1ccc(C(=O)O)c(CCCCN2CCN(c3ccccc3O)CC2)c1C(=O)O.
What is the InChIKey of 2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-4-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is JHWMCEUAXABCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-16-9-10-18(22(27)28)17(21(16)23(29)30)6-4-5-11-24-12-14-25(15-13-24)19-7-2-3-8-20(19)26/h2-3,7-10,26H,4-6,11-15H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-4-methylbenzene-1,3-dicarboxylic acid?
2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-4-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 412.49 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-4-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 150681071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).