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

C16H26N2O3 — CID 82319961

IUPAC3-[N-[3-(dimethylamino)propyl]-4-ethoxyanilino]propanoic acid
SMILESCCOc1ccc(N(CCCN(C)C)CCC(=O)O)cc1
InChIInChI=1S/C16H26N2O3/c1-4-21-15-8-6-14(7-9-15)18(13-10-16(19)20)12-5-11-17(2)3/h6-9H,4-5,10-13H2,1-3H3,(H,19,20)
InChIKeyFWWICKPHXRSSIA-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.32
Rot. Bonds10

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

3-[N-[3-(dimethylamino)propyl]-4-ethoxyanilino]propanoic acid (PubChem CID 82319961) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is 3-[N-[3-(dimethylamino)propyl]-4-ethoxyanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-[3-(dimethylamino)propyl]-4-ethoxyanilino]propanoic acid
PubChem CID82319961
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Name3-[N-[3-(dimethylamino)propyl]-4-ethoxyanilino]propanoic acid
SMILESCCOc1ccc(N(CCCN(C)C)CCC(=O)O)cc1
InChIInChI=1S/C16H26N2O3/c1-4-21-15-8-6-14(7-9-15)18(13-10-16(19)20)12-5-11-17(2)3/h6-9H,4-5,10-13H2,1-3H3,(H,19,20)
InChIKeyFWWICKPHXRSSIA-UHFFFAOYSA-N
XLogP2.32
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[N-[3-(dimethylamino)propyl]-4-ethylanilino]propanoic acid
CID 82319981
3-[N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 82319994
3-[N-[3-(dimethylamino)propyl]-4-fluoroanilino]propanoic acid
CID 82319968
3-[4-acetyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 82319957
3-[4-butyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 95532524
N'-benzyl-N'-(4-ethoxyphenyl)-N,N-dimethylpropane-1,3-diamine
CID 24843292
(E)-but-2-enedioic acid;N-[3-(dimethylamino)propyl]-N-(4-ethoxyphenyl)acetamide
CID 24832558
3-(4-ethoxy-N-methylanilino)-3-oxopropanoic acid
CID 115163301
3-[N-ethyl-4-(2-methylpropoxy)anilino]propanoic acid
CID 82318812
3-(N-butyl-4-ethoxycarbonylanilino)propanoic acid
CID 82317929
3-[[2-(4-ethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid
CID 82216131
methyl 3-(4-ethoxy-N-methylanilino)propanoate
CID 115232288

Frequently Asked Questions

What is the IUPAC name of 3-[N-[3-(dimethylamino)propyl]-4-ethoxyanilino]propanoic acid?
The IUPAC name of 3-[N-[3-(dimethylamino)propyl]-4-ethoxyanilino]propanoic acid (CID 82319961) is 3-[N-[3-(dimethylamino)propyl]-4-ethoxyanilino]propanoic acid.
What is the SMILES notation for 3-[N-[3-(dimethylamino)propyl]-4-ethoxyanilino]propanoic acid?
The canonical SMILES for 3-[N-[3-(dimethylamino)propyl]-4-ethoxyanilino]propanoic acid is CCOc1ccc(N(CCCN(C)C)CCC(=O)O)cc1.
What is the InChIKey of 3-[N-[3-(dimethylamino)propyl]-4-ethoxyanilino]propanoic acid?
The InChIKey is FWWICKPHXRSSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-4-21-15-8-6-14(7-9-15)18(13-10-16(19)20)12-5-11-17(2)3/h6-9H,4-5,10-13H2,1-3H3,(H,19,20).
What are the key properties of 3-[N-[3-(dimethylamino)propyl]-4-ethoxyanilino]propanoic acid?
3-[N-[3-(dimethylamino)propyl]-4-ethoxyanilino]propanoic acid has a molecular weight of 294.40 g/mol, XLogP of 2.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[3-(dimethylamino)propyl]-4-ethoxyanilino]propanoic acid is sourced from PubChem (CID 82319961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).