2-[(4-methylpiperazin-1-yl)methyl]prop-2-enoic acid

C9H16N2O2 — CID 54547205

IUPAC2-[(4-methylpiperazin-1-yl)methyl]prop-2-enoic acid
SMILESC=C(CN1CCN(C)CC1)C(=O)O
InChIInChI=1S/C9H16N2O2/c1-8(9(12)13)7-11-5-3-10(2)4-6-11/h1,3-7H2,2H3,(H,12,13)
InChIKeyZHIXZEBUAOMNBW-UHFFFAOYSA-N
MW184.24 g/mol
LogP-0.13
Rot. Bonds3

About 2-[(4-methylpiperazin-1-yl)methyl]prop-2-enoic acid

2-[(4-methylpiperazin-1-yl)methyl]prop-2-enoic acid (PubChem CID 54547205) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 2-[(4-methylpiperazin-1-yl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(4-methylpiperazin-1-yl)methyl]prop-2-enoic acid
PubChem CID54547205
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name2-[(4-methylpiperazin-1-yl)methyl]prop-2-enoic acid
SMILESC=C(CN1CCN(C)CC1)C(=O)O
InChIInChI=1S/C9H16N2O2/c1-8(9(12)13)7-11-5-3-10(2)4-6-11/h1,3-7H2,2H3,(H,12,13)
InChIKeyZHIXZEBUAOMNBW-UHFFFAOYSA-N
XLogP-0.13
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4-methylpiperazin-1-yl)methyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]prop-2-enoic acid (CID 54547205) is 2-[(4-methylpiperazin-1-yl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(4-methylpiperazin-1-yl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(4-methylpiperazin-1-yl)methyl]prop-2-enoic acid is C=C(CN1CCN(C)CC1)C(=O)O.
What is the InChIKey of 2-[(4-methylpiperazin-1-yl)methyl]prop-2-enoic acid?
The InChIKey is ZHIXZEBUAOMNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-8(9(12)13)7-11-5-3-10(2)4-6-11/h1,3-7H2,2H3,(H,12,13).
What are the key properties of 2-[(4-methylpiperazin-1-yl)methyl]prop-2-enoic acid?
2-[(4-methylpiperazin-1-yl)methyl]prop-2-enoic acid has a molecular weight of 184.24 g/mol, XLogP of -0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpiperazin-1-yl)methyl]prop-2-enoic acid is sourced from PubChem (CID 54547205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).