3-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]propanoic acid

C16H23N3O3 — CID 82320447

IUPAC3-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]propanoic acid
SMILESCC(=O)N(CCC(=O)O)c1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C16H23N3O3/c1-13(20)19(8-7-16(21)22)15-5-3-14(4-6-15)18-11-9-17(2)10-12-18/h3-6H,7-12H2,1-2H3,(H,21,22)
InChIKeyNWSSOEPCWARAIB-UHFFFAOYSA-N
MW305.38 g/mol
LogP1.27
Rot. Bonds5

About 3-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]propanoic acid

3-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]propanoic acid (PubChem CID 82320447) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 3-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]propanoic acid
PubChem CID82320447
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name3-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]propanoic acid
SMILESCC(=O)N(CCC(=O)O)c1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C16H23N3O3/c1-13(20)19(8-7-16(21)22)15-5-3-14(4-6-15)18-11-9-17(2)10-12-18/h3-6H,7-12H2,1-2H3,(H,21,22)
InChIKeyNWSSOEPCWARAIB-UHFFFAOYSA-N
XLogP1.27
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(N-acetyl-4-pyrrolidin-1-ylanilino)propanoic acid
CID 82320452
3-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]-N-butylpropanamide
CID 113132222
N-[2-(ethylsulfonylamino)ethyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 113062527
N-[4-(4-methylpiperazin-1-yl)phenyl]-N-[2-(propan-2-ylcarbamoylamino)ethyl]acetamide
CID 113062524
3-[4-(4-methylpiperazin-1-yl)-N-prop-2-enylanilino]propanoic acid
CID 82317590
2-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]-N-[2-(dimethylamino)ethyl]acetamide
CID 113177382
2-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]-N-ethyl-N-phenylacetamide
CID 113177424
3-(N-acetyl-4-piperidin-1-ylanilino)-N-benzylpropanamide
CID 113132055
3-[N-acetyl-4-(diethylamino)anilino]propanoic acid
CID 82320400
N-(4-acetylphenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]acetamide
CID 113130796
2-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]-N-(2,4-dimethylphenyl)acetamide
CID 113177416
N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-N-(4-propan-2-ylphenyl)acetamide
CID 113125862

Frequently Asked Questions

What is the IUPAC name of 3-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]propanoic acid?
The IUPAC name of 3-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]propanoic acid (CID 82320447) is 3-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]propanoic acid.
What is the SMILES notation for 3-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]propanoic acid?
The canonical SMILES for 3-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]propanoic acid is CC(=O)N(CCC(=O)O)c1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of 3-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]propanoic acid?
The InChIKey is NWSSOEPCWARAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-13(20)19(8-7-16(21)22)15-5-3-14(4-6-15)18-11-9-17(2)10-12-18/h3-6H,7-12H2,1-2H3,(H,21,22).
What are the key properties of 3-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]propanoic acid?
3-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]propanoic acid has a molecular weight of 305.38 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]propanoic acid is sourced from PubChem (CID 82320447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).