4-[4-(4-aminobutyl)piperazin-1-yl]butanoic acid

C12H25N3O2 — CID 59708799

IUPAC4-[4-(4-aminobutyl)piperazin-1-yl]butanoic acid
SMILESNCCCCN1CCN(CCCC(=O)O)CC1
InChIInChI=1S/C12H25N3O2/c13-5-1-2-6-14-8-10-15(11-9-14)7-3-4-12(16)17/h1-11,13H2,(H,16,17)
InChIKeyIIQJQPWZPUQUMS-UHFFFAOYSA-N
MW243.35 g/mol
LogP0.21
Rot. Bonds8

About 4-[4-(4-aminobutyl)piperazin-1-yl]butanoic acid

4-[4-(4-aminobutyl)piperazin-1-yl]butanoic acid (PubChem CID 59708799) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-[4-(4-aminobutyl)piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-(4-aminobutyl)piperazin-1-yl]butanoic acid
PubChem CID59708799
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC Name4-[4-(4-aminobutyl)piperazin-1-yl]butanoic acid
SMILESNCCCCN1CCN(CCCC(=O)O)CC1
InChIInChI=1S/C12H25N3O2/c13-5-1-2-6-14-8-10-15(11-9-14)7-3-4-12(16)17/h1-11,13H2,(H,16,17)
InChIKeyIIQJQPWZPUQUMS-UHFFFAOYSA-N
XLogP0.21
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-carboxyethyl)piperazin-1-yl]butanoic acid
CID 82323105
6-(aziridin-1-yl)hexanoic acid
CID 141385441
4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoic acid
CID 22683899
2-[4-(3-aminopropyl)piperazin-1-yl]acetic acid
CID 63653557
4-(4-acetylpiperazin-1-yl)butanoic acid
CID 20992242
heptanedioic acid;hexane-1,6-diamine
CID 174639050
nonanedioic acid;tridecane-1,13-diamine
CID 21330241
3-[4-(3-aminopropyl)piperazin-1-yl]propan-1-amine;hexanedioate
CID 21124417
5-[4-(2-aminoethyl)piperazin-1-yl]pentanamide
CID 176925582
4-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-N-methylbutanamide
CID 63892034
6-aminohexanoic acid;zinc
CID 175049463
12-aminododecanoic acid;hydrochloride
CID 12651573

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-aminobutyl)piperazin-1-yl]butanoic acid?
The IUPAC name of 4-[4-(4-aminobutyl)piperazin-1-yl]butanoic acid (CID 59708799) is 4-[4-(4-aminobutyl)piperazin-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-(4-aminobutyl)piperazin-1-yl]butanoic acid?
The canonical SMILES for 4-[4-(4-aminobutyl)piperazin-1-yl]butanoic acid is NCCCCN1CCN(CCCC(=O)O)CC1.
What is the InChIKey of 4-[4-(4-aminobutyl)piperazin-1-yl]butanoic acid?
The InChIKey is IIQJQPWZPUQUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2/c13-5-1-2-6-14-8-10-15(11-9-14)7-3-4-12(16)17/h1-11,13H2,(H,16,17).
What are the key properties of 4-[4-(4-aminobutyl)piperazin-1-yl]butanoic acid?
4-[4-(4-aminobutyl)piperazin-1-yl]butanoic acid has a molecular weight of 243.35 g/mol, XLogP of 0.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-aminobutyl)piperazin-1-yl]butanoic acid is sourced from PubChem (CID 59708799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).