2-(4-aminobut-1-ynyl)-5-piperazin-1-ylbenzoic acid

C15H19N3O2 — CID 172548766

IUPAC2-(4-aminobut-1-ynyl)-5-piperazin-1-ylbenzoic acid
SMILESNCCC#Cc1ccc(N2CCNCC2)cc1C(=O)O
InChIInChI=1S/C15H19N3O2/c16-6-2-1-3-12-4-5-13(11-14(12)15(19)20)18-9-7-17-8-10-18/h4-5,11,17H,2,6-10,16H2,(H,19,20)
InChIKeyRHUAZRIWCATNBT-UHFFFAOYSA-N
MW273.34 g/mol
LogP0.49
Rot. Bonds3

About 2-(4-aminobut-1-ynyl)-5-piperazin-1-ylbenzoic acid

2-(4-aminobut-1-ynyl)-5-piperazin-1-ylbenzoic acid (PubChem CID 172548766) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-(4-aminobut-1-ynyl)-5-piperazin-1-ylbenzoic acid.

Molecular Properties

Compound Name2-(4-aminobut-1-ynyl)-5-piperazin-1-ylbenzoic acid
PubChem CID172548766
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name2-(4-aminobut-1-ynyl)-5-piperazin-1-ylbenzoic acid
SMILESNCCC#Cc1ccc(N2CCNCC2)cc1C(=O)O
InChIInChI=1S/C15H19N3O2/c16-6-2-1-3-12-4-5-13(11-14(12)15(19)20)18-9-7-17-8-10-18/h4-5,11,17H,2,6-10,16H2,(H,19,20)
InChIKeyRHUAZRIWCATNBT-UHFFFAOYSA-N
XLogP0.49
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(6-aminohex-1-ynyl)-5-piperazin-1-ylphenyl]methanol
CID 172549104
2-chloro-5-piperazin-1-ylbenzoic acid
CID 83648477
4-(1,4-diazepan-1-yl)-2-methylbenzoic acid
CID 115760457
1-(2-amino-5-piperazin-1-ylphenyl)ethanone
CID 104612700
methyl 2-(3-aminoprop-1-ynyl)-5-(3-oxopiperazin-1-yl)benzoate
CID 172549052
2-methoxy-4-piperazin-1-ylbenzoic acid
CID 84699390
4-(4-piperazin-1-ylphenyl)but-3-ynamide
CID 170473841
ethyl 2-nitro-5-piperazin-1-ylbenzoate
CID 68652562
2-fluoro-N-methyl-4-piperazin-1-ylbenzamide
CID 133083293
(2S)-2-amino-2-(2-hydroxy-4-piperazin-1-ylphenyl)acetic acid
CID 66512719
1-(3,4-difluorophenyl)piperazine
CID 2783122
2-fluoro-5-pyrrolidin-1-ylbenzoic acid
CID 15372186

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobut-1-ynyl)-5-piperazin-1-ylbenzoic acid?
The IUPAC name of 2-(4-aminobut-1-ynyl)-5-piperazin-1-ylbenzoic acid (CID 172548766) is 2-(4-aminobut-1-ynyl)-5-piperazin-1-ylbenzoic acid.
What is the SMILES notation for 2-(4-aminobut-1-ynyl)-5-piperazin-1-ylbenzoic acid?
The canonical SMILES for 2-(4-aminobut-1-ynyl)-5-piperazin-1-ylbenzoic acid is NCCC#Cc1ccc(N2CCNCC2)cc1C(=O)O.
What is the InChIKey of 2-(4-aminobut-1-ynyl)-5-piperazin-1-ylbenzoic acid?
The InChIKey is RHUAZRIWCATNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c16-6-2-1-3-12-4-5-13(11-14(12)15(19)20)18-9-7-17-8-10-18/h4-5,11,17H,2,6-10,16H2,(H,19,20).
What are the key properties of 2-(4-aminobut-1-ynyl)-5-piperazin-1-ylbenzoic acid?
2-(4-aminobut-1-ynyl)-5-piperazin-1-ylbenzoic acid has a molecular weight of 273.34 g/mol, XLogP of 0.49, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobut-1-ynyl)-5-piperazin-1-ylbenzoic acid is sourced from PubChem (CID 172548766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).