methyl 2-acetamido-3-(3,4-dimethoxyanilino)propanoate

C14H20N2O5 — CID 103232986

IUPACmethyl 2-acetamido-3-(3,4-dimethoxyanilino)propanoate
SMILESCOC(=O)C(CNc1ccc(OC)c(OC)c1)NC(C)=O
InChIInChI=1S/C14H20N2O5/c1-9(17)16-11(14(18)21-4)8-15-10-5-6-12(19-2)13(7-10)20-3/h5-7,11,15H,8H2,1-4H3,(H,16,17)
InChIKeyYEYHJTIEOWWALC-UHFFFAOYSA-N
MW296.32 g/mol
LogP0.79
Rot. Bonds7

About methyl 2-acetamido-3-(3,4-dimethoxyanilino)propanoate

methyl 2-acetamido-3-(3,4-dimethoxyanilino)propanoate (PubChem CID 103232986) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is methyl 2-acetamido-3-(3,4-dimethoxyanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(3,4-dimethoxyanilino)propanoate
PubChem CID103232986
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Namemethyl 2-acetamido-3-(3,4-dimethoxyanilino)propanoate
SMILESCOC(=O)C(CNc1ccc(OC)c(OC)c1)NC(C)=O
InChIInChI=1S/C14H20N2O5/c1-9(17)16-11(14(18)21-4)8-15-10-5-6-12(19-2)13(7-10)20-3/h5-7,11,15H,8H2,1-4H3,(H,16,17)
InChIKeyYEYHJTIEOWWALC-UHFFFAOYSA-N
XLogP0.79
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-acetamido-3-(3,4-dimethylanilino)propanoate
CID 103234166
methyl 2-acetamido-3-(3,4-dicyanoanilino)propanoate
CID 107791353
2-acetamido-3-(4-bromo-3-methoxyanilino)propanoic acid
CID 82867449
methyl 2-acetamido-3-(4-propan-2-yloxyanilino)propanoate
CID 103236649
methyl 2-acetamido-3-(4-fluoro-2-methoxyanilino)propanoate
CID 103245525
3-(4-bromo-3-methoxyanilino)-2-methylpropanamide
CID 82867694
methyl 2-acetamido-3-(3-methylsulfanylanilino)propanoate
CID 103231474
methyl 3-(4-chloro-3-methoxyanilino)-2-methylpropanoate
CID 107621442
methyl 2-acetamido-3-(4-butylanilino)propanoate
CID 103237589
(2R)-1-(3,4-dimethoxyanilino)propan-2-ol
CID 39242812
methyl 2-acetamido-3-(2-methoxyphenoxy)propanoate
CID 65442964
2-amino-3-(4-methoxy-3-methylanilino)propanamide
CID 103243682

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(3,4-dimethoxyanilino)propanoate?
The IUPAC name of methyl 2-acetamido-3-(3,4-dimethoxyanilino)propanoate (CID 103232986) is methyl 2-acetamido-3-(3,4-dimethoxyanilino)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(3,4-dimethoxyanilino)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(3,4-dimethoxyanilino)propanoate is COC(=O)C(CNc1ccc(OC)c(OC)c1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(3,4-dimethoxyanilino)propanoate?
The InChIKey is YEYHJTIEOWWALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-9(17)16-11(14(18)21-4)8-15-10-5-6-12(19-2)13(7-10)20-3/h5-7,11,15H,8H2,1-4H3,(H,16,17).
What are the key properties of methyl 2-acetamido-3-(3,4-dimethoxyanilino)propanoate?
methyl 2-acetamido-3-(3,4-dimethoxyanilino)propanoate has a molecular weight of 296.32 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(3,4-dimethoxyanilino)propanoate is sourced from PubChem (CID 103232986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).