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

C10H19N3O2 — CID 103261215

IUPAC(Z)-2-methyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoic acid
SMILESC/C(=C/CNN1CCN(C)CC1)C(=O)O
InChIInChI=1S/C10H19N3O2/c1-9(10(14)15)3-4-11-13-7-5-12(2)6-8-13/h3,11H,4-8H2,1-2H3,(H,14,15)/b9-3-
InChIKeyPVKBFVLNIBTKLI-OQFOIZHKSA-N
MW213.28 g/mol
LogP-0.23
Rot. Bonds4

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

(Z)-2-methyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoic acid (PubChem CID 103261215) has the molecular formula C10H19N3O2 and a molecular weight of 213.28 g/mol. Its IUPAC name is (Z)-2-methyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-methyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoic acid
PubChem CID103261215
Molecular FormulaC10H19N3O2
Molecular Weight213.28 g/mol
Exact Mass213.15
IUPAC Name(Z)-2-methyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoic acid
SMILESC/C(=C/CNN1CCN(C)CC1)C(=O)O
InChIInChI=1S/C10H19N3O2/c1-9(10(14)15)3-4-11-13-7-5-12(2)6-8-13/h3,11H,4-8H2,1-2H3,(H,14,15)/b9-3-
InChIKeyPVKBFVLNIBTKLI-OQFOIZHKSA-N
XLogP-0.23
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 5-0.23
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 (Z)-2-methyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoic acid?
The IUPAC name of (Z)-2-methyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoic acid (CID 103261215) is (Z)-2-methyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoic acid.
What is the SMILES notation for (Z)-2-methyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoic acid?
The canonical SMILES for (Z)-2-methyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoic acid is C/C(=C/CNN1CCN(C)CC1)C(=O)O.
What is the InChIKey of (Z)-2-methyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoic acid?
The InChIKey is PVKBFVLNIBTKLI-OQFOIZHKSA-N. The full InChI is InChI=1S/C10H19N3O2/c1-9(10(14)15)3-4-11-13-7-5-12(2)6-8-13/h3,11H,4-8H2,1-2H3,(H,14,15)/b9-3-.
What are the key properties of (Z)-2-methyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoic acid?
(Z)-2-methyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoic acid has a molecular weight of 213.28 g/mol, XLogP of -0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-4-[(4-methylpiperazin-1-yl)amino]but-2-enoic acid is sourced from PubChem (CID 103261215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).