3-[N-ethyl-4-(4-methylpiperidin-1-yl)anilino]-2-methylpropanoic acid

C18H28N2O2 — CID 82318893

IUPAC3-[N-ethyl-4-(4-methylpiperidin-1-yl)anilino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)c1ccc(N2CCC(C)CC2)cc1
InChIInChI=1S/C18H28N2O2/c1-4-19(13-15(3)18(21)22)16-5-7-17(8-6-16)20-11-9-14(2)10-12-20/h5-8,14-15H,4,9-13H2,1-3H3,(H,21,22)
InChIKeyQAAIISDGUWTPRQ-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.47
Rot. Bonds6

About 3-[N-ethyl-4-(4-methylpiperidin-1-yl)anilino]-2-methylpropanoic acid

3-[N-ethyl-4-(4-methylpiperidin-1-yl)anilino]-2-methylpropanoic acid (PubChem CID 82318893) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 3-[N-ethyl-4-(4-methylpiperidin-1-yl)anilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[N-ethyl-4-(4-methylpiperidin-1-yl)anilino]-2-methylpropanoic acid
PubChem CID82318893
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name3-[N-ethyl-4-(4-methylpiperidin-1-yl)anilino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)c1ccc(N2CCC(C)CC2)cc1
InChIInChI=1S/C18H28N2O2/c1-4-19(13-15(3)18(21)22)16-5-7-17(8-6-16)20-11-9-14(2)10-12-20/h5-8,14-15H,4,9-13H2,1-3H3,(H,21,22)
InChIKeyQAAIISDGUWTPRQ-UHFFFAOYSA-N
XLogP3.47
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[ethyl-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]amino]-2-methylpropanoic acid
CID 82310101
3-(N-ethyl-4-propan-2-ylanilino)-2-methylpropanoic acid
CID 82318873
3-(4-tert-butyl-N-ethylanilino)-2-methylpropanoic acid
CID 82318878
2-methyl-3-[methyl-(1-phenylpiperidin-4-yl)amino]propanoic acid
CID 106821073
2-methyl-3-(N-propan-2-yl-4-pyrrolidin-1-ylanilino)propanoic acid
CID 82318726
cyclobutyl-[4-[4-(diethylamino)phenyl]piperazin-1-yl]methanone
CID 113078868
2-(methylamino)-1-[4-(4-methylpiperidin-1-yl)phenyl]propan-1-one
CID 83971788
N-[2-[N-acetyl-4-(4-methylpiperidin-1-yl)anilino]ethyl]-2-methylpropanamide
CID 113062414
2-[4-(diethylamino)anilino]-1-(4-methylpiperidin-1-yl)ethanone
CID 108993776
1-benzyl-1-ethyl-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 108989048
2-[N-acetyl-4-(4-methylpiperidin-1-yl)anilino]-N-(2-methylpropyl)acetamide
CID 113177196
2-amino-N-[4-(4-methylpiperidin-1-yl)phenyl]propanamide
CID 60719278

Frequently Asked Questions

What is the IUPAC name of 3-[N-ethyl-4-(4-methylpiperidin-1-yl)anilino]-2-methylpropanoic acid?
The IUPAC name of 3-[N-ethyl-4-(4-methylpiperidin-1-yl)anilino]-2-methylpropanoic acid (CID 82318893) is 3-[N-ethyl-4-(4-methylpiperidin-1-yl)anilino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[N-ethyl-4-(4-methylpiperidin-1-yl)anilino]-2-methylpropanoic acid?
The canonical SMILES for 3-[N-ethyl-4-(4-methylpiperidin-1-yl)anilino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)c1ccc(N2CCC(C)CC2)cc1.
What is the InChIKey of 3-[N-ethyl-4-(4-methylpiperidin-1-yl)anilino]-2-methylpropanoic acid?
The InChIKey is QAAIISDGUWTPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-4-19(13-15(3)18(21)22)16-5-7-17(8-6-16)20-11-9-14(2)10-12-20/h5-8,14-15H,4,9-13H2,1-3H3,(H,21,22).
What are the key properties of 3-[N-ethyl-4-(4-methylpiperidin-1-yl)anilino]-2-methylpropanoic acid?
3-[N-ethyl-4-(4-methylpiperidin-1-yl)anilino]-2-methylpropanoic acid has a molecular weight of 304.43 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-ethyl-4-(4-methylpiperidin-1-yl)anilino]-2-methylpropanoic acid is sourced from PubChem (CID 82318893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).