2-[4-[(4-butoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid

C21H27N3O3 — CID 18536272

IUPAC2-[4-[(4-butoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESCCCCOc1ccc(CN2CCN(c3ncccc3C(=O)O)CC2)cc1
InChIInChI=1S/C21H27N3O3/c1-2-3-15-27-18-8-6-17(7-9-18)16-23-11-13-24(14-12-23)20-19(21(25)26)5-4-10-22-20/h4-10H,2-3,11-16H2,1H3,(H,25,26)
InChIKeyRRDLCYIETFBGIA-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.28
Rot. Bonds8

About 2-[4-[(4-butoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid

2-[4-[(4-butoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 18536272) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-[4-[(4-butoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(4-butoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID18536272
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name2-[4-[(4-butoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESCCCCOc1ccc(CN2CCN(c3ncccc3C(=O)O)CC2)cc1
InChIInChI=1S/C21H27N3O3/c1-2-3-15-27-18-8-6-17(7-9-18)16-23-11-13-24(14-12-23)20-19(21(25)26)5-4-10-22-20/h4-10H,2-3,11-16H2,1H3,(H,25,26)
InChIKeyRRDLCYIETFBGIA-UHFFFAOYSA-N
XLogP3.28
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 18536294
2-[4-[[4-[(4-fluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 141306651
2-[4-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 141306618
2-[4-[[3-(4-methoxyphenoxy)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 141306520
1-[(4-butoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 112798075
2-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxamide
CID 86805748
propan-2-yl 2-[4-[[4-[(4-methoxyphenyl)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 159232746
N-(1-amino-1,2-dioxoheptan-3-yl)-2-(4-benzylpiperazin-1-yl)pyridine-3-carboxamide
CID 70030685
1-[(4-butoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine
CID 2244902
2-[4-[[4-[[ethyl-[(2-propan-2-yloxycarbonylphenyl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 123424843
propan-2-yl 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67324124
propan-2-yl 2-[4-[[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67322731

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-butoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-[(4-butoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid (CID 18536272) is 2-[4-[(4-butoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-[(4-butoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-[(4-butoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid is CCCCOc1ccc(CN2CCN(c3ncccc3C(=O)O)CC2)cc1.
What is the InChIKey of 2-[4-[(4-butoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is RRDLCYIETFBGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-2-3-15-27-18-8-6-17(7-9-18)16-23-11-13-24(14-12-23)20-19(21(25)26)5-4-10-22-20/h4-10H,2-3,11-16H2,1H3,(H,25,26).
What are the key properties of 2-[4-[(4-butoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
2-[4-[(4-butoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 369.47 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-butoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 18536272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).