methyl 3-(4-ethoxyanilino)-2-methylpropanoate

C13H19NO3 — CID 43538385

IUPACmethyl 3-(4-ethoxyanilino)-2-methylpropanoate
SMILESCCOc1ccc(NCC(C)C(=O)OC)cc1
InChIInChI=1S/C13H19NO3/c1-4-17-12-7-5-11(6-8-12)14-9-10(2)13(15)16-3/h5-8,10,14H,4,9H2,1-3H3
InChIKeyHAGPRDBQWACDJS-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.31
Rot. Bonds6

About methyl 3-(4-ethoxyanilino)-2-methylpropanoate

methyl 3-(4-ethoxyanilino)-2-methylpropanoate (PubChem CID 43538385) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl 3-(4-ethoxyanilino)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-ethoxyanilino)-2-methylpropanoate
PubChem CID43538385
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl 3-(4-ethoxyanilino)-2-methylpropanoate
SMILESCCOc1ccc(NCC(C)C(=O)OC)cc1
InChIInChI=1S/C13H19NO3/c1-4-17-12-7-5-11(6-8-12)14-9-10(2)13(15)16-3/h5-8,10,14H,4,9H2,1-3H3
InChIKeyHAGPRDBQWACDJS-UHFFFAOYSA-N
XLogP2.31
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-3-(4-ethoxyanilino)propanoate
CID 103231740
methyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82316695
diethyl 2-[(4-ethoxyanilino)methyl]propanedioate
CID 10244822
propyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82316672
1-N-(4-ethoxyphenyl)-3-methylbutane-1,2-diamine
CID 83961932
methyl 2-methyl-3-(4-nitroanilino)propanoate
CID 15530433
methyl 2-(4-ethoxyphenyl)propanoate
CID 62394502
methyl 2-methyl-3-(4-pyrrolidin-1-ylanilino)propanoate
CID 63179747
3-(4-ethoxyanilino)-2-methylpropanenitrile
CID 43245379
(2S)-1-(4-ethoxyanilino)-3-[(2R)-3-(4-ethoxyanilino)-2-hydroxypropyl]sulfanylpropan-2-ol
CID 7230989
methyl 2-methyl-3-(4-piperidin-1-ylanilino)propanoate
CID 63179793
methyl 2-(4-ethoxyphenyl)-2-hydroxyacetate
CID 62214123

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-ethoxyanilino)-2-methylpropanoate?
The IUPAC name of methyl 3-(4-ethoxyanilino)-2-methylpropanoate (CID 43538385) is methyl 3-(4-ethoxyanilino)-2-methylpropanoate.
What is the SMILES notation for methyl 3-(4-ethoxyanilino)-2-methylpropanoate?
The canonical SMILES for methyl 3-(4-ethoxyanilino)-2-methylpropanoate is CCOc1ccc(NCC(C)C(=O)OC)cc1.
What is the InChIKey of methyl 3-(4-ethoxyanilino)-2-methylpropanoate?
The InChIKey is HAGPRDBQWACDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-4-17-12-7-5-11(6-8-12)14-9-10(2)13(15)16-3/h5-8,10,14H,4,9H2,1-3H3.
What are the key properties of methyl 3-(4-ethoxyanilino)-2-methylpropanoate?
methyl 3-(4-ethoxyanilino)-2-methylpropanoate has a molecular weight of 237.30 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-ethoxyanilino)-2-methylpropanoate is sourced from PubChem (CID 43538385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).