3-[4-(diethylamino)-N-prop-2-enylanilino]propanoic acid

C16H24N2O2 — CID 82317527

IUPAC3-[4-(diethylamino)-N-prop-2-enylanilino]propanoic acid
SMILESC=CCN(CCC(=O)O)c1ccc(N(CC)CC)cc1
InChIInChI=1S/C16H24N2O2/c1-4-12-18(13-11-16(19)20)15-9-7-14(8-10-15)17(5-2)6-3/h4,7-10H,1,5-6,11-13H2,2-3H3,(H,19,20)
InChIKeyLUFWIAVAYNLWMN-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.00
Rot. Bonds9

About 3-[4-(diethylamino)-N-prop-2-enylanilino]propanoic acid

3-[4-(diethylamino)-N-prop-2-enylanilino]propanoic acid (PubChem CID 82317527) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-[4-(diethylamino)-N-prop-2-enylanilino]propanoic acid.

Molecular Properties

Compound Name3-[4-(diethylamino)-N-prop-2-enylanilino]propanoic acid
PubChem CID82317527
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-[4-(diethylamino)-N-prop-2-enylanilino]propanoic acid
SMILESC=CCN(CCC(=O)O)c1ccc(N(CC)CC)cc1
InChIInChI=1S/C16H24N2O2/c1-4-12-18(13-11-16(19)20)15-9-7-14(8-10-15)17(5-2)6-3/h4,7-10H,1,5-6,11-13H2,2-3H3,(H,19,20)
InChIKeyLUFWIAVAYNLWMN-UHFFFAOYSA-N
XLogP3.00
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(diethylamino)-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-acetyl-N-prop-2-enylanilino)propanoic acid
CID 82317530
3-[4-(diethylamino)-N-propylanilino]propanoic acid
CID 82317732
3-[4-(4-methylpiperazin-1-yl)-N-prop-2-enylanilino]propanoic acid
CID 82317590
3-[4-(ethenyldiazenyl)-N-ethylanilino]propanoic acid
CID 163479998
3-[N-acetyl-4-(diethylamino)anilino]propanoic acid
CID 82320400
4-[4-(diethylamino)anilino]-4-oxobutanoic acid
CID 722023
3-(2,6-dichloro-N-prop-2-enylanilino)propanoic acid
CID 82317554
4-(diethylamino)-N-(2-hydroxyethyl)-N-prop-2-enylbenzamide
CID 115924108
[4-[(ethenylamino)-prop-2-enylamino]phenyl]-[4-[ethyl(prop-2-enyl)amino]phenyl]methanone
CID 135188887
3-(2-fluoro-N-prop-2-enylanilino)propanoic acid
CID 82317541
3-(4-bromo-2-methyl-N-prop-2-enylanilino)propanoic acid
CID 82317625

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)-N-prop-2-enylanilino]propanoic acid?
The IUPAC name of 3-[4-(diethylamino)-N-prop-2-enylanilino]propanoic acid (CID 82317527) is 3-[4-(diethylamino)-N-prop-2-enylanilino]propanoic acid.
What is the SMILES notation for 3-[4-(diethylamino)-N-prop-2-enylanilino]propanoic acid?
The canonical SMILES for 3-[4-(diethylamino)-N-prop-2-enylanilino]propanoic acid is C=CCN(CCC(=O)O)c1ccc(N(CC)CC)cc1.
What is the InChIKey of 3-[4-(diethylamino)-N-prop-2-enylanilino]propanoic acid?
The InChIKey is LUFWIAVAYNLWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-4-12-18(13-11-16(19)20)15-9-7-14(8-10-15)17(5-2)6-3/h4,7-10H,1,5-6,11-13H2,2-3H3,(H,19,20).
What are the key properties of 3-[4-(diethylamino)-N-prop-2-enylanilino]propanoic acid?
3-[4-(diethylamino)-N-prop-2-enylanilino]propanoic acid has a molecular weight of 276.38 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)-N-prop-2-enylanilino]propanoic acid is sourced from PubChem (CID 82317527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).