3-[2-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]ethylamino]propanoic acid

C13H26N4O3 — CID 42631243

IUPAC3-[2-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]ethylamino]propanoic acid
SMILESCN1CCN(CC(=O)N(C)CCNCCC(=O)O)CC1
InChIInChI=1S/C13H26N4O3/c1-15-7-9-17(10-8-15)11-12(18)16(2)6-5-14-4-3-13(19)20/h14H,3-11H2,1-2H3,(H,19,20)
InChIKeyKHONNKCJDHVLBR-UHFFFAOYSA-N
MW286.38 g/mol
LogP-1.24
Rot. Bonds8

About 3-[2-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]ethylamino]propanoic acid

3-[2-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]ethylamino]propanoic acid (PubChem CID 42631243) has the molecular formula C13H26N4O3 and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-[2-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]ethylamino]propanoic acid
PubChem CID42631243
Molecular FormulaC13H26N4O3
Molecular Weight286.38 g/mol
Exact Mass286.20
IUPAC Name3-[2-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]ethylamino]propanoic acid
SMILESCN1CCN(CC(=O)N(C)CCNCCC(=O)O)CC1
InChIInChI=1S/C13H26N4O3/c1-15-7-9-17(10-8-15)11-12(18)16(2)6-5-14-4-3-13(19)20/h14H,3-11H2,1-2H3,(H,19,20)
InChIKeyKHONNKCJDHVLBR-UHFFFAOYSA-N
XLogP-1.24
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 5-1.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-acetylpiperazin-1-yl)propanoic Acid
CID 2050699
3-((2-Acetamidoacetyl)amino)propanoic acid
CID 24703269
1-Methyl-5-oxopiperazine-2-carboxylic acid
CID 84107661
3-(3-Oxopiperazin-1-yl)propanoic acid
CID 28533671
3-(2,5-Dioxopiperazin-1-yl)propanoic acid
CID 21792553
3-[4-[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperazin-1-yl]propanoic acid
CID 43522396
2-Acetamido-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid
CID 64582925
3-[4-[2-(2,2,2-Trifluoroethylamino)acetyl]piperazin-1-yl]propanoic acid
CID 79261526
3,3,3-Trifluoro-2-[(3-oxopiperazin-1-yl)methyl]propanoic acid
CID 80996317
1-(3-Fluoropropyl)-5-oxopiperazine-2-carboxylic acid
CID 107440014
1-[1-Oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]piperazine-2-carboxylic acid
CID 116153603
2,2-Difluoro-3-(3-oxopiperazin-1-yl)propanoic acid
CID 165466795

Frequently Asked Questions

What is the IUPAC name of 3-[2-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]ethylamino]propanoic acid?
The IUPAC name of 3-[2-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]ethylamino]propanoic acid (CID 42631243) is 3-[2-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]ethylamino]propanoic acid.
What is the SMILES notation for 3-[2-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]ethylamino]propanoic acid?
The canonical SMILES for 3-[2-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]ethylamino]propanoic acid is CN1CCN(CC(=O)N(C)CCNCCC(=O)O)CC1.
What is the InChIKey of 3-[2-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]ethylamino]propanoic acid?
The InChIKey is KHONNKCJDHVLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O3/c1-15-7-9-17(10-8-15)11-12(18)16(2)6-5-14-4-3-13(19)20/h14H,3-11H2,1-2H3,(H,19,20).
What are the key properties of 3-[2-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]ethylamino]propanoic acid?
3-[2-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]ethylamino]propanoic acid has a molecular weight of 286.38 g/mol, XLogP of -1.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]ethylamino]propanoic acid is sourced from PubChem (CID 42631243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).