4-[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid

C17H27NO5 — CID 122126903

IUPAC4-[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
SMILESCCOc1c(OC)cc(CNCCC(C)(C)C(=O)O)cc1OC
InChIInChI=1S/C17H27NO5/c1-6-23-15-13(21-4)9-12(10-14(15)22-5)11-18-8-7-17(2,3)16(19)20/h9-10,18H,6-8,11H2,1-5H3,(H,19,20)
InChIKeyWLGWPADSVOKVNV-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.69
Rot. Bonds10

About 4-[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid

4-[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid (PubChem CID 122126903) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is 4-[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
PubChem CID122126903
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Name4-[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
SMILESCCOc1c(OC)cc(CNCCC(C)(C)C(=O)O)cc1OC
InChIInChI=1S/C17H27NO5/c1-6-23-15-13(21-4)9-12(10-14(15)22-5)11-18-8-7-17(2,3)16(19)20/h9-10,18H,6-8,11H2,1-5H3,(H,19,20)
InChIKeyWLGWPADSVOKVNV-UHFFFAOYSA-N
XLogP2.69
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic 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

4-[(3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122126734
2-[[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122129022
N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]propan-1-amine
CID 43516566
4-[(3-ethoxy-4-propoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122126744
1-[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 119128562
4-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122126712
4-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methylamino]-2,2-dimethylbutanoic acid
CID 122127500
2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethyl carbamate
CID 83210828
N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215592
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 63982106
4-[[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 17295691
3-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79624420

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid (CID 122126903) is 4-[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid is CCOc1c(OC)cc(CNCCC(C)(C)C(=O)O)cc1OC.
What is the InChIKey of 4-[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid?
The InChIKey is WLGWPADSVOKVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO5/c1-6-23-15-13(21-4)9-12(10-14(15)22-5)11-18-8-7-17(2,3)16(19)20/h9-10,18H,6-8,11H2,1-5H3,(H,19,20).
What are the key properties of 4-[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid?
4-[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid has a molecular weight of 325.41 g/mol, XLogP of 2.69, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122126903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).