4-[[2-[methyl(2-piperazin-1-ylethyl)amino]acetyl]amino]butanoic acid

C13H26N4O3 — CID 63265218

IUPAC4-[[2-[methyl(2-piperazin-1-ylethyl)amino]acetyl]amino]butanoic acid
SMILESCN(CCN1CCNCC1)CC(=O)NCCCC(=O)O
InChIInChI=1S/C13H26N4O3/c1-16(9-10-17-7-5-14-6-8-17)11-12(18)15-4-2-3-13(19)20/h14H,2-11H2,1H3,(H,15,18)(H,19,20)
InChIKeyJDEPUERTORADPK-UHFFFAOYSA-N
MW286.38 g/mol
LogP-1.20
Rot. Bonds9

About 4-[[2-[methyl(2-piperazin-1-ylethyl)amino]acetyl]amino]butanoic acid

4-[[2-[methyl(2-piperazin-1-ylethyl)amino]acetyl]amino]butanoic acid (PubChem CID 63265218) has the molecular formula C13H26N4O3 and a molecular weight of 286.38 g/mol. Its IUPAC name is 4-[[2-[methyl(2-piperazin-1-ylethyl)amino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[methyl(2-piperazin-1-ylethyl)amino]acetyl]amino]butanoic acid
PubChem CID63265218
Molecular FormulaC13H26N4O3
Molecular Weight286.38 g/mol
Exact Mass286.20
IUPAC Name4-[[2-[methyl(2-piperazin-1-ylethyl)amino]acetyl]amino]butanoic acid
SMILESCN(CCN1CCNCC1)CC(=O)NCCCC(=O)O
InChIInChI=1S/C13H26N4O3/c1-16(9-10-17-7-5-14-6-8-17)11-12(18)15-4-2-3-13(19)20/h14H,2-11H2,1H3,(H,15,18)(H,19,20)
InChIKeyJDEPUERTORADPK-UHFFFAOYSA-N
XLogP-1.20
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 5-1.20
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-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid
CID 61408408
4-[[2-[methyl(piperidin-4-ylmethyl)amino]acetyl]amino]butanoic acid
CID 79717421
4-[[2-[2-aminoethyl(methyl)amino]acetyl]amino]butanoic acid
CID 62687929
methyl N-[2-[methyl(2-piperazin-1-ylethyl)amino]acetyl]carbamate
CID 55167527
7-[(2-piperazin-1-ylacetyl)amino]heptanoic acid
CID 61158723
2-[methyl-(3-oxo-3-piperazin-1-ylpropyl)amino]-N-propylacetamide
CID 62543748
N-(2-methyl-4-oxopentan-3-yl)-2-[methyl(2-piperazin-1-ylethyl)amino]acetamide
CID 63265483
6-piperazin-1-ylhexanoic acid
CID 54010280
2-chloro-N-methyl-N-(2-piperazin-1-ylethyl)prop-2-en-1-amine
CID 63266542
3,3-dimethyl-5-oxo-5-(3-piperazin-1-ylpropylamino)pentanoic acid
CID 62935271
5,5-dimethyl-N-(3-piperazin-1-ylpropyl)hexanamide
CID 119394555
2-[2-[ethyl(methyl)amino]ethyl-methylamino]-N-(6-pyrrolidin-1-ylhexyl)acetamide
CID 167457610

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[methyl(2-piperazin-1-ylethyl)amino]acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[methyl(2-piperazin-1-ylethyl)amino]acetyl]amino]butanoic acid (CID 63265218) is 4-[[2-[methyl(2-piperazin-1-ylethyl)amino]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[methyl(2-piperazin-1-ylethyl)amino]acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[methyl(2-piperazin-1-ylethyl)amino]acetyl]amino]butanoic acid is CN(CCN1CCNCC1)CC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[2-[methyl(2-piperazin-1-ylethyl)amino]acetyl]amino]butanoic acid?
The InChIKey is JDEPUERTORADPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O3/c1-16(9-10-17-7-5-14-6-8-17)11-12(18)15-4-2-3-13(19)20/h14H,2-11H2,1H3,(H,15,18)(H,19,20).
What are the key properties of 4-[[2-[methyl(2-piperazin-1-ylethyl)amino]acetyl]amino]butanoic acid?
4-[[2-[methyl(2-piperazin-1-ylethyl)amino]acetyl]amino]butanoic acid has a molecular weight of 286.38 g/mol, XLogP of -1.20, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[methyl(2-piperazin-1-ylethyl)amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 63265218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).