methyl 2-methyl-3-[(3,4,5-trimethoxyphenyl)methylamino]butanoate

C16H25NO5 — CID 134162229

IUPACmethyl 2-methyl-3-[(3,4,5-trimethoxyphenyl)methylamino]butanoate
SMILESCOC(=O)C(C)C(C)NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C16H25NO5/c1-10(16(18)22-6)11(2)17-9-12-7-13(19-3)15(21-5)14(8-12)20-4/h7-8,10-11,17H,9H2,1-6H3
InChIKeyPXYSXPHFZBPZJS-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.00
Rot. Bonds8

About methyl 2-methyl-3-[(3,4,5-trimethoxyphenyl)methylamino]butanoate

methyl 2-methyl-3-[(3,4,5-trimethoxyphenyl)methylamino]butanoate (PubChem CID 134162229) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is methyl 2-methyl-3-[(3,4,5-trimethoxyphenyl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[(3,4,5-trimethoxyphenyl)methylamino]butanoate
PubChem CID134162229
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Namemethyl 2-methyl-3-[(3,4,5-trimethoxyphenyl)methylamino]butanoate
SMILESCOC(=O)C(C)C(C)NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C16H25NO5/c1-10(16(18)22-6)11(2)17-9-12-7-13(19-3)15(21-5)14(8-12)20-4/h7-8,10-11,17H,9H2,1-6H3
InChIKeyPXYSXPHFZBPZJS-UHFFFAOYSA-N
XLogP2.00
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-methyl-3-[(3,4,5-trimethoxyphenyl)methylamino]butanoate 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

methyl 2-[(3,4,5-trimethoxyphenyl)methylamino]propanoate
CID 60780797
methyl 3-[(4-hydroxyphenyl)methylamino]-2-methylbutanoate
CID 114331709
2-amino-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide;hydrochloride
CID 119272316
2-methyl-3-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-ol
CID 62816210
methyl 3-methyl-2-[(3,4,5-trimethoxyphenyl)methylcarbamoylamino]butanoate
CID 3741090
(2S)-1-methoxy-N-[(3,4,5-trimethoxyphenyl)methyl]propan-2-amine
CID 775205
1-cyano-N-[(3,4,5-trimethoxyphenyl)methyl]formamide
CID 115172248
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methylpentan-2-amine
CID 61463534
methyl 3-[(4-cyanophenyl)methylamino]-2-methylbutanoate
CID 79391314
2-amino-2-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 61265652
N-propan-2-yl-3-[(3,4,5-trimethoxyphenyl)methylcarbamoylamino]propanamide
CID 55769134
methyl (2S)-2-[(3-cyano-4-methoxyphenyl)methylamino]propanoate
CID 65341138

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[(3,4,5-trimethoxyphenyl)methylamino]butanoate?
The IUPAC name of methyl 2-methyl-3-[(3,4,5-trimethoxyphenyl)methylamino]butanoate (CID 134162229) is methyl 2-methyl-3-[(3,4,5-trimethoxyphenyl)methylamino]butanoate.
What is the SMILES notation for methyl 2-methyl-3-[(3,4,5-trimethoxyphenyl)methylamino]butanoate?
The canonical SMILES for methyl 2-methyl-3-[(3,4,5-trimethoxyphenyl)methylamino]butanoate is COC(=O)C(C)C(C)NCc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of methyl 2-methyl-3-[(3,4,5-trimethoxyphenyl)methylamino]butanoate?
The InChIKey is PXYSXPHFZBPZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO5/c1-10(16(18)22-6)11(2)17-9-12-7-13(19-3)15(21-5)14(8-12)20-4/h7-8,10-11,17H,9H2,1-6H3.
What are the key properties of methyl 2-methyl-3-[(3,4,5-trimethoxyphenyl)methylamino]butanoate?
methyl 2-methyl-3-[(3,4,5-trimethoxyphenyl)methylamino]butanoate has a molecular weight of 311.38 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[(3,4,5-trimethoxyphenyl)methylamino]butanoate is sourced from PubChem (CID 134162229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).