4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid

C11H22N4O3 — CID 61408408

IUPAC4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)NCCN1CCNCC1
InChIInChI=1S/C11H22N4O3/c16-10(17)2-1-3-13-11(18)14-6-9-15-7-4-12-5-8-15/h12H,1-9H2,(H,16,17)(H2,13,14,18)
InChIKeyVLYOJKSZOSTXIV-UHFFFAOYSA-N
MW258.32 g/mol
LogP-0.94
Rot. Bonds7

About 4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid

4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid (PubChem CID 61408408) has the molecular formula C11H22N4O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid
PubChem CID61408408
Molecular FormulaC11H22N4O3
Molecular Weight258.32 g/mol
Exact Mass258.17
IUPAC Name4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)NCCN1CCNCC1
InChIInChI=1S/C11H22N4O3/c16-10(17)2-1-3-13-11(18)14-6-9-15-7-4-12-5-8-15/h12H,1-9H2,(H,16,17)(H2,13,14,18)
InChIKeyVLYOJKSZOSTXIV-UHFFFAOYSA-N
XLogP-0.94
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-piperazin-1-ylhexanoic acid
CID 54010280
4-[[2-[methyl(2-piperazin-1-ylethyl)amino]acetyl]amino]butanoic acid
CID 63265218
2-methyl-4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid
CID 80540814
1-ethenyl-3-(2-piperazin-1-ylethyl)urea
CID 108909147
7-[(2-piperazin-1-ylacetyl)amino]heptanoic acid
CID 61158723
3-(1,4,7,10,13-pentazacyclopentadec-1-yl)propanoic acid
CID 21338288
5-(1,4-diazepan-1-yl)pentanoic acid
CID 61397954
5-piperazin-1-ylpentylcarbamic acid
CID 166666960
1-(2-piperazin-1-ylethyl)-3-(trifluoromethyl)urea
CID 108865910
3-hydroxy-2-(2-piperazin-1-ylethylcarbamoylamino)propanoic acid
CID 61408498
3-methyl-3-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid
CID 64700080
1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea
CID 108889439

Frequently Asked Questions

What is the IUPAC name of 4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid?
The IUPAC name of 4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid (CID 61408408) is 4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid is O=C(O)CCCNC(=O)NCCN1CCNCC1.
What is the InChIKey of 4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid?
The InChIKey is VLYOJKSZOSTXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O3/c16-10(17)2-1-3-13-11(18)14-6-9-15-7-4-12-5-8-15/h12H,1-9H2,(H,16,17)(H2,13,14,18).
What are the key properties of 4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid?
4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid has a molecular weight of 258.32 g/mol, XLogP of -0.94, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 61408408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).