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

C18H29NO5 — CID 122129022

IUPAC2-[[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid
SMILESCCOc1c(OC)cc(CNCC(CC)(CC)C(=O)O)cc1OC
InChIInChI=1S/C18H29NO5/c1-6-18(7-2,17(20)21)12-19-11-13-9-14(22-4)16(24-8-3)15(10-13)23-5/h9-10,19H,6-8,11-12H2,1-5H3,(H,20,21)
InChIKeyAOGQHHXAICJALQ-UHFFFAOYSA-N
MW339.43 g/mol
LogP3.08
Rot. Bonds11

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

2-[[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid (PubChem CID 122129022) has the molecular formula C18H29NO5 and a molecular weight of 339.43 g/mol. Its IUPAC name is 2-[[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid
PubChem CID122129022
Molecular FormulaC18H29NO5
Molecular Weight339.43 g/mol
Exact Mass339.20
IUPAC Name2-[[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid
SMILESCCOc1c(OC)cc(CNCC(CC)(CC)C(=O)O)cc1OC
InChIInChI=1S/C18H29NO5/c1-6-18(7-2,17(20)21)12-19-11-13-9-14(22-4)16(24-8-3)15(10-13)23-5/h9-10,19H,6-8,11-12H2,1-5H3,(H,20,21)
InChIKeyAOGQHHXAICJALQ-UHFFFAOYSA-N
XLogP3.08
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[[(3-ethoxy-4-methoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122129327
1-[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 119128562
4-[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122126903
2-ethyl-2-[[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]methyl]butanoic acid
CID 122129258
2-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]butanoic acid
CID 82111127
N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]propan-1-amine
CID 43516566
2-ethyl-2-[[(3,4,5-trifluorophenyl)methylamino]methyl]butanoic acid
CID 122129000
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]ethanone
CID 119106846
4-[[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 17295691
ethyl 2-[(3,4,5-trimethoxyphenyl)methylamino]acetate
CID 23052527
2-[[(3-bromophenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122129319
2-ethyl-2-[[(3-fluorophenyl)methylamino]methyl]butanoic acid
CID 122129230

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid (CID 122129022) is 2-[[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid is CCOc1c(OC)cc(CNCC(CC)(CC)C(=O)O)cc1OC.
What is the InChIKey of 2-[[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid?
The InChIKey is AOGQHHXAICJALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO5/c1-6-18(7-2,17(20)21)12-19-11-13-9-14(22-4)16(24-8-3)15(10-13)23-5/h9-10,19H,6-8,11-12H2,1-5H3,(H,20,21).
What are the key properties of 2-[[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid?
2-[[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid has a molecular weight of 339.43 g/mol, XLogP of 3.08, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 122129022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).