3-[2-ethoxy-4-(ethylaminomethyl)-N-propylanilino]propanoic acid

C17H28N2O3 — CID 84749909

IUPAC3-[2-ethoxy-4-(ethylaminomethyl)-N-propylanilino]propanoic acid
SMILESCCCN(CCC(=O)O)c1ccc(CNCC)cc1OCC
InChIInChI=1S/C17H28N2O3/c1-4-10-19(11-9-17(20)21)15-8-7-14(13-18-5-2)12-16(15)22-6-3/h7-8,12,18H,4-6,9-11,13H2,1-3H3,(H,20,21)
InChIKeyKLYBZFWOWGUVFL-UHFFFAOYSA-N
MW308.42 g/mol
LogP2.89
Rot. Bonds11

About 3-[2-ethoxy-4-(ethylaminomethyl)-N-propylanilino]propanoic acid

3-[2-ethoxy-4-(ethylaminomethyl)-N-propylanilino]propanoic acid (PubChem CID 84749909) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 3-[2-ethoxy-4-(ethylaminomethyl)-N-propylanilino]propanoic acid.

Molecular Properties

Compound Name3-[2-ethoxy-4-(ethylaminomethyl)-N-propylanilino]propanoic acid
PubChem CID84749909
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name3-[2-ethoxy-4-(ethylaminomethyl)-N-propylanilino]propanoic acid
SMILESCCCN(CCC(=O)O)c1ccc(CNCC)cc1OCC
InChIInChI=1S/C17H28N2O3/c1-4-10-19(11-9-17(20)21)15-8-7-14(13-18-5-2)12-16(15)22-6-3/h7-8,12,18H,4-6,9-11,13H2,1-3H3,(H,20,21)
InChIKeyKLYBZFWOWGUVFL-UHFFFAOYSA-N
XLogP2.89
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 3-[2-ethoxy-4-(ethylaminomethyl)-N-propylanilino]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-[2-ethoxy-4-(ethylaminomethyl)-N-methylanilino]propanoic acid
CID 84749809
2-[[4-[butyl(ethyl)amino]-3-ethoxyphenyl]methylamino]acetic acid
CID 84748733
2-[2-ethoxy-4-(ethylaminomethyl)-N-methylanilino]acetic acid
CID 84749434
3-[2-ethoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid
CID 84749807
3-[N-ethyl-5-(ethylaminomethyl)-2-fluoroanilino]propanoic acid
CID 84754002
N-[2-[[4-(diethylamino)-3-ethoxyphenyl]methylamino]ethyl]acetamide
CID 84749361
5-(ethylaminomethyl)-2-fluoro-N,N-dipropylaniline
CID 84753347
3-[N-ethyl-2-methoxy-4-(methylaminomethyl)anilino]propanoic acid
CID 84754729
3-[[4-[butyl(ethyl)amino]-3-methoxyphenyl]methylamino]propanoic acid
CID 84754298
3-[2-fluoro-5-[(propan-2-ylamino)methyl]-N-propylanilino]propanoic acid
CID 84754015
N-[[4-(dimethylamino)-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 84749573
2-ethoxy-N,N-bis(prop-2-enyl)-4-[(prop-2-enylamino)methyl]aniline
CID 84749230

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethoxy-4-(ethylaminomethyl)-N-propylanilino]propanoic acid?
The IUPAC name of 3-[2-ethoxy-4-(ethylaminomethyl)-N-propylanilino]propanoic acid (CID 84749909) is 3-[2-ethoxy-4-(ethylaminomethyl)-N-propylanilino]propanoic acid.
What is the SMILES notation for 3-[2-ethoxy-4-(ethylaminomethyl)-N-propylanilino]propanoic acid?
The canonical SMILES for 3-[2-ethoxy-4-(ethylaminomethyl)-N-propylanilino]propanoic acid is CCCN(CCC(=O)O)c1ccc(CNCC)cc1OCC.
What is the InChIKey of 3-[2-ethoxy-4-(ethylaminomethyl)-N-propylanilino]propanoic acid?
The InChIKey is KLYBZFWOWGUVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-4-10-19(11-9-17(20)21)15-8-7-14(13-18-5-2)12-16(15)22-6-3/h7-8,12,18H,4-6,9-11,13H2,1-3H3,(H,20,21).
What are the key properties of 3-[2-ethoxy-4-(ethylaminomethyl)-N-propylanilino]propanoic acid?
3-[2-ethoxy-4-(ethylaminomethyl)-N-propylanilino]propanoic acid has a molecular weight of 308.42 g/mol, XLogP of 2.89, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethoxy-4-(ethylaminomethyl)-N-propylanilino]propanoic acid is sourced from PubChem (CID 84749909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).