3-[4-(4-methylpiperazin-1-yl)-N-prop-2-enylanilino]propanoic acid

C17H25N3O2 — CID 82317590

IUPAC3-[4-(4-methylpiperazin-1-yl)-N-prop-2-enylanilino]propanoic acid
SMILESC=CCN(CCC(=O)O)c1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C17H25N3O2/c1-3-9-19(10-8-17(21)22)15-4-6-16(7-5-15)20-13-11-18(2)12-14-20/h3-7H,1,8-14H2,2H3,(H,21,22)
InChIKeyHGTMMVWPUUEUQD-UHFFFAOYSA-N
MW303.41 g/mol
LogP1.91
Rot. Bonds7

About 3-[4-(4-methylpiperazin-1-yl)-N-prop-2-enylanilino]propanoic acid

3-[4-(4-methylpiperazin-1-yl)-N-prop-2-enylanilino]propanoic acid (PubChem CID 82317590) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 3-[4-(4-methylpiperazin-1-yl)-N-prop-2-enylanilino]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-methylpiperazin-1-yl)-N-prop-2-enylanilino]propanoic acid
PubChem CID82317590
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name3-[4-(4-methylpiperazin-1-yl)-N-prop-2-enylanilino]propanoic acid
SMILESC=CCN(CCC(=O)O)c1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C17H25N3O2/c1-3-9-19(10-8-17(21)22)15-4-6-16(7-5-15)20-13-11-18(2)12-14-20/h3-7H,1,8-14H2,2H3,(H,21,22)
InChIKeyHGTMMVWPUUEUQD-UHFFFAOYSA-N
XLogP1.91
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[4-(4-methylpiperazin-1-yl)-N-prop-2-enylanilino]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[4-(dimethylamino)-N-prop-2-enylanilino]propanoic acid
CID 82317597
3-[4-(diethylamino)-N-prop-2-enylanilino]propanoic acid
CID 82317527
3-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]propanoic acid
CID 82320447
3-(4-acetyl-N-prop-2-enylanilino)propanoic acid
CID 82317530
2-[4-(4-methylpiperazin-1-yl)phenyl]acetic acid
CID 28807075
3-(N-acetyl-4-pyrrolidin-1-ylanilino)propanoic acid
CID 82320452
3-(2,6-dichloro-N-prop-2-enylanilino)propanoic acid
CID 82317554
4-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]butan-2-one
CID 167537986
4-amino-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
CID 22692234
3-(N-ethyl-3-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 109041935
5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-prop-2-enylpyridine-3,5-dicarboxamide
CID 109101872
2-hydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 83768240

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylpiperazin-1-yl)-N-prop-2-enylanilino]propanoic acid?
The IUPAC name of 3-[4-(4-methylpiperazin-1-yl)-N-prop-2-enylanilino]propanoic acid (CID 82317590) is 3-[4-(4-methylpiperazin-1-yl)-N-prop-2-enylanilino]propanoic acid.
What is the SMILES notation for 3-[4-(4-methylpiperazin-1-yl)-N-prop-2-enylanilino]propanoic acid?
The canonical SMILES for 3-[4-(4-methylpiperazin-1-yl)-N-prop-2-enylanilino]propanoic acid is C=CCN(CCC(=O)O)c1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of 3-[4-(4-methylpiperazin-1-yl)-N-prop-2-enylanilino]propanoic acid?
The InChIKey is HGTMMVWPUUEUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-3-9-19(10-8-17(21)22)15-4-6-16(7-5-15)20-13-11-18(2)12-14-20/h3-7H,1,8-14H2,2H3,(H,21,22).
What are the key properties of 3-[4-(4-methylpiperazin-1-yl)-N-prop-2-enylanilino]propanoic acid?
3-[4-(4-methylpiperazin-1-yl)-N-prop-2-enylanilino]propanoic acid has a molecular weight of 303.41 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylpiperazin-1-yl)-N-prop-2-enylanilino]propanoic acid is sourced from PubChem (CID 82317590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).