3-[4-acetyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid

C16H24N2O3 — CID 82319957

IUPAC3-[4-acetyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid
SMILESCC(=O)c1ccc(N(CCCN(C)C)CCC(=O)O)cc1
InChIInChI=1S/C16H24N2O3/c1-13(19)14-5-7-15(8-6-14)18(12-9-16(20)21)11-4-10-17(2)3/h5-8H,4,9-12H2,1-3H3,(H,20,21)
InChIKeyUUGWLFPOIZJSSW-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.12
Rot. Bonds9

About 3-[4-acetyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid

3-[4-acetyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid (PubChem CID 82319957) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[4-acetyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[4-acetyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid
PubChem CID82319957
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-[4-acetyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid
SMILESCC(=O)c1ccc(N(CCCN(C)C)CCC(=O)O)cc1
InChIInChI=1S/C16H24N2O3/c1-13(19)14-5-7-15(8-6-14)18(12-9-16(20)21)11-4-10-17(2)3/h5-8H,4,9-12H2,1-3H3,(H,20,21)
InChIKeyUUGWLFPOIZJSSW-UHFFFAOYSA-N
XLogP2.12
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 82319994
3-[N-[3-(dimethylamino)propyl]-4-fluoroanilino]propanoic acid
CID 82319968
3-[N-[3-(dimethylamino)propyl]-4-ethylanilino]propanoic acid
CID 82319981
3-[N-[3-(dimethylamino)propyl]-4-ethoxyanilino]propanoic acid
CID 82319961
3-[4-butyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 95532524
3-(4-acetyl-N-prop-2-enylanilino)propanoic acid
CID 82317530
3-[4-acetyl-N-(cyanomethyl)anilino]propanoic acid
CID 82318364
4-[2-carboxyethyl(hexyl)amino]benzoic acid
CID 82318275
1-[4-[2-(dimethylamino)ethyl-ethylamino]phenyl]ethanone
CID 123268766
4-[(4-acetylbenzoyl)-methylamino]butanoic acid
CID 119172709
3-(N-butyl-4-ethoxycarbonylanilino)propanoic acid
CID 82317929
3-[2-amino-N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 114525625

Frequently Asked Questions

What is the IUPAC name of 3-[4-acetyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid?
The IUPAC name of 3-[4-acetyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid (CID 82319957) is 3-[4-acetyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid.
What is the SMILES notation for 3-[4-acetyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid?
The canonical SMILES for 3-[4-acetyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid is CC(=O)c1ccc(N(CCCN(C)C)CCC(=O)O)cc1.
What is the InChIKey of 3-[4-acetyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid?
The InChIKey is UUGWLFPOIZJSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-13(19)14-5-7-15(8-6-14)18(12-9-16(20)21)11-4-10-17(2)3/h5-8H,4,9-12H2,1-3H3,(H,20,21).
What are the key properties of 3-[4-acetyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid?
3-[4-acetyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-acetyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid is sourced from PubChem (CID 82319957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).