4-[4-(2-benzylpiperazin-1-yl)butyl]-3-hydroxypyridine-2-carboxylic acid

C21H27N3O3 — CID 175919223

IUPAC4-[4-(2-benzylpiperazin-1-yl)butyl]-3-hydroxypyridine-2-carboxylic acid
SMILESO=C(O)c1nccc(CCCCN2CCNCC2Cc2ccccc2)c1O
InChIInChI=1S/C21H27N3O3/c25-20-17(9-10-23-19(20)21(26)27)8-4-5-12-24-13-11-22-15-18(24)14-16-6-2-1-3-7-16/h1-3,6-7,9-10,18,22,25H,4-5,8,11-15H2,(H,26,27)
InChIKeyCEFMXACHMZRCIY-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.32
Rot. Bonds8

About 4-[4-(2-benzylpiperazin-1-yl)butyl]-3-hydroxypyridine-2-carboxylic acid

4-[4-(2-benzylpiperazin-1-yl)butyl]-3-hydroxypyridine-2-carboxylic acid (PubChem CID 175919223) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 4-[4-(2-benzylpiperazin-1-yl)butyl]-3-hydroxypyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(2-benzylpiperazin-1-yl)butyl]-3-hydroxypyridine-2-carboxylic acid
PubChem CID175919223
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name4-[4-(2-benzylpiperazin-1-yl)butyl]-3-hydroxypyridine-2-carboxylic acid
SMILESO=C(O)c1nccc(CCCCN2CCNCC2Cc2ccccc2)c1O
InChIInChI=1S/C21H27N3O3/c25-20-17(9-10-23-19(20)21(26)27)8-4-5-12-24-13-11-22-15-18(24)14-16-6-2-1-3-7-16/h1-3,6-7,9-10,18,22,25H,4-5,8,11-15H2,(H,26,27)
InChIKeyCEFMXACHMZRCIY-UHFFFAOYSA-N
XLogP2.32
TPSA85.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.32
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

2-benzyl-1-(3-fluoropropyl)piperazine
CID 81114655
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CID 53414062
1,5-bis[2-[(4-phenylphenyl)methyl]piperazin-1-yl]pentan-3-one
CID 174487424
2-benzyl-1-(2-methylsulfonylethyl)piperazine
CID 64846831
2-benzyl-1-(2-ethoxyethyl)piperazine
CID 64845833
4-[2-(2-benzylpiperazin-1-yl)ethyl]morpholine
CID 82250577
2-benzyl-1-(2-phenylethyl)-1,4-diazepane
CID 82251349
2-[(2R)-1-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 95169829
(2S)-2-benzylpiperazine-1-carboxylic acid
CID 141413078
4-[[(2S)-1-(4-cyclohexylbutyl)piperazin-2-yl]methyl]phenol
CID 23641130
2-benzyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine
CID 64846826

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-benzylpiperazin-1-yl)butyl]-3-hydroxypyridine-2-carboxylic acid?
The IUPAC name of 4-[4-(2-benzylpiperazin-1-yl)butyl]-3-hydroxypyridine-2-carboxylic acid (CID 175919223) is 4-[4-(2-benzylpiperazin-1-yl)butyl]-3-hydroxypyridine-2-carboxylic acid.
What is the SMILES notation for 4-[4-(2-benzylpiperazin-1-yl)butyl]-3-hydroxypyridine-2-carboxylic acid?
The canonical SMILES for 4-[4-(2-benzylpiperazin-1-yl)butyl]-3-hydroxypyridine-2-carboxylic acid is O=C(O)c1nccc(CCCCN2CCNCC2Cc2ccccc2)c1O.
What is the InChIKey of 4-[4-(2-benzylpiperazin-1-yl)butyl]-3-hydroxypyridine-2-carboxylic acid?
The InChIKey is CEFMXACHMZRCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c25-20-17(9-10-23-19(20)21(26)27)8-4-5-12-24-13-11-22-15-18(24)14-16-6-2-1-3-7-16/h1-3,6-7,9-10,18,22,25H,4-5,8,11-15H2,(H,26,27).
What are the key properties of 4-[4-(2-benzylpiperazin-1-yl)butyl]-3-hydroxypyridine-2-carboxylic acid?
4-[4-(2-benzylpiperazin-1-yl)butyl]-3-hydroxypyridine-2-carboxylic acid has a molecular weight of 369.47 g/mol, XLogP of 2.32, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-benzylpiperazin-1-yl)butyl]-3-hydroxypyridine-2-carboxylic acid is sourced from PubChem (CID 175919223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).