2-ethyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoic acid

C11H21N3O2 — CID 103261238

IUPAC2-ethyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoic acid
SMILESCCC(=CCNN1CCN(C)CC1)C(=O)O
InChIInChI=1S/C11H21N3O2/c1-3-10(11(15)16)4-5-12-14-8-6-13(2)7-9-14/h4,12H,3,5-9H2,1-2H3,(H,15,16)
InChIKeyRFBVLYWYVGEBGM-UHFFFAOYSA-N
MW227.31 g/mol
LogP0.16
Rot. Bonds5

About 2-ethyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoic acid

2-ethyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoic acid (PubChem CID 103261238) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 2-ethyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoic acid
PubChem CID103261238
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Name2-ethyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoic acid
SMILESCCC(=CCNN1CCN(C)CC1)C(=O)O
InChIInChI=1S/C11H21N3O2/c1-3-10(11(15)16)4-5-12-14-8-6-13(2)7-9-14/h4,12H,3,5-9H2,1-2H3,(H,15,16)
InChIKeyRFBVLYWYVGEBGM-UHFFFAOYSA-N
XLogP0.16
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoic acid (CID 103261238) is 2-ethyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoic acid is CCC(=CCNN1CCN(C)CC1)C(=O)O.
What is the InChIKey of 2-ethyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoic acid?
The InChIKey is RFBVLYWYVGEBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-3-10(11(15)16)4-5-12-14-8-6-13(2)7-9-14/h4,12H,3,5-9H2,1-2H3,(H,15,16).
What are the key properties of 2-ethyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoic acid?
2-ethyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoic acid has a molecular weight of 227.31 g/mol, XLogP of 0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoic acid is sourced from PubChem (CID 103261238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).