methyl 3-(3,5-dimethoxyanilino)butanoate

C13H19NO4 — CID 43536667

IUPACmethyl 3-(3,5-dimethoxyanilino)butanoate
SMILESCOC(=O)CC(C)Nc1cc(OC)cc(OC)c1
InChIInChI=1S/C13H19NO4/c1-9(5-13(15)18-4)14-10-6-11(16-2)8-12(7-10)17-3/h6-9,14H,5H2,1-4H3
InChIKeyVTQRFHCLEWOPRT-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.07
Rot. Bonds6

About methyl 3-(3,5-dimethoxyanilino)butanoate

methyl 3-(3,5-dimethoxyanilino)butanoate (PubChem CID 43536667) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 3-(3,5-dimethoxyanilino)butanoate.

Molecular Properties

Compound Namemethyl 3-(3,5-dimethoxyanilino)butanoate
PubChem CID43536667
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namemethyl 3-(3,5-dimethoxyanilino)butanoate
SMILESCOC(=O)CC(C)Nc1cc(OC)cc(OC)c1
InChIInChI=1S/C13H19NO4/c1-9(5-13(15)18-4)14-10-6-11(16-2)8-12(7-10)17-3/h6-9,14H,5H2,1-4H3
InChIKeyVTQRFHCLEWOPRT-UHFFFAOYSA-N
XLogP2.07
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-(3,5-dimethoxyanilino)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

3-(3,5-dimethoxyanilino)butanoic acid
CID 43536666
methyl N-[(3S)-3-(3,5-dimethoxyanilino)butanoyl]carbamate
CID 102204758
3-(3-bromo-5-methoxyanilino)butanoic acid
CID 82868127
3-(3,5-dimethoxyanilino)-N'-hydroxybutanimidamide
CID 77025200
methyl 3-(3-bromo-5-methylanilino)butanoate
CID 104938397
methyl (3R)-3-anilinobutanoate
CID 11333008
methyl 3-(4-propan-2-yloxyanilino)butanoate
CID 43536837
methyl 3-(4-methoxy-2-methylanilino)butanoate
CID 62873162
(2S)-2-(3,5-dimethoxyanilino)propanoic acid
CID 54357232
3-(3-methoxy-5-nitroanilino)butanoic acid
CID 80738205
methyl 3-(4-ethylanilino)butanoate
CID 43536763
2-methylpropan-2-yl 3-(3-methoxyanilino)butanoate
CID 140522672

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,5-dimethoxyanilino)butanoate?
The IUPAC name of methyl 3-(3,5-dimethoxyanilino)butanoate (CID 43536667) is methyl 3-(3,5-dimethoxyanilino)butanoate.
What is the SMILES notation for methyl 3-(3,5-dimethoxyanilino)butanoate?
The canonical SMILES for methyl 3-(3,5-dimethoxyanilino)butanoate is COC(=O)CC(C)Nc1cc(OC)cc(OC)c1.
What is the InChIKey of methyl 3-(3,5-dimethoxyanilino)butanoate?
The InChIKey is VTQRFHCLEWOPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-9(5-13(15)18-4)14-10-6-11(16-2)8-12(7-10)17-3/h6-9,14H,5H2,1-4H3.
What are the key properties of methyl 3-(3,5-dimethoxyanilino)butanoate?
methyl 3-(3,5-dimethoxyanilino)butanoate has a molecular weight of 253.30 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,5-dimethoxyanilino)butanoate is sourced from PubChem (CID 43536667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).