ethyl 2-(4-methoxyanilino)-3-methylbutanoate

C14H21NO3 — CID 10753251

IUPACethyl 2-(4-methoxyanilino)-3-methylbutanoate
SMILESCCOC(=O)C(Nc1ccc(OC)cc1)C(C)C
InChIInChI=1S/C14H21NO3/c1-5-18-14(16)13(10(2)3)15-11-6-8-12(17-4)9-7-11/h6-10,13,15H,5H2,1-4H3
InChIKeyIITOEZUCJBUTED-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.69
Rot. Bonds6

About ethyl 2-(4-methoxyanilino)-3-methylbutanoate

ethyl 2-(4-methoxyanilino)-3-methylbutanoate (PubChem CID 10753251) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl 2-(4-methoxyanilino)-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(4-methoxyanilino)-3-methylbutanoate
PubChem CID10753251
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nameethyl 2-(4-methoxyanilino)-3-methylbutanoate
SMILESCCOC(=O)C(Nc1ccc(OC)cc1)C(C)C
InChIInChI=1S/C14H21NO3/c1-5-18-14(16)13(10(2)3)15-11-6-8-12(17-4)9-7-11/h6-10,13,15H,5H2,1-4H3
InChIKeyIITOEZUCJBUTED-UHFFFAOYSA-N
XLogP2.69
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.69
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

ethyl 4-methoxy-2-(4-methoxyanilino)-3-methylbutanoate
CID 116502005
ethyl (2S,3R,4S)-4-hydroxy-2-(4-methoxyanilino)-3-methylpentanoate
CID 11335018
ethyl (2S,3R)-2-(4-methoxyanilino)-3-nitrobutanoate
CID 134918536
ethyl 2-(3-methoxyanilino)-3-methylbutanoate
CID 61317894
ethyl 3-benzoyl-2-(4-methoxyanilino)-4-methylpentanoate
CID 75046363
ethyl (2S,3R)-3,5-dihydroxy-2-(4-methoxyanilino)-4-oxopentanoate
CID 24805796
(2S)-2-(4-methoxyanilino)-3-methylbutanoic acid
CID 54496950
ethyl (2R,3R)-3-acetyl-6-chloro-2-(4-methoxyanilino)hexanoate
CID 90747812
ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 100975098
3-ethyl-2-(4-methoxyanilino)pentanamide
CID 61317708
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
ethyl 2-(4-methoxyanilino)hexanoate
CID 61352956

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methoxyanilino)-3-methylbutanoate?
The IUPAC name of ethyl 2-(4-methoxyanilino)-3-methylbutanoate (CID 10753251) is ethyl 2-(4-methoxyanilino)-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(4-methoxyanilino)-3-methylbutanoate?
The canonical SMILES for ethyl 2-(4-methoxyanilino)-3-methylbutanoate is CCOC(=O)C(Nc1ccc(OC)cc1)C(C)C.
What is the InChIKey of ethyl 2-(4-methoxyanilino)-3-methylbutanoate?
The InChIKey is IITOEZUCJBUTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-5-18-14(16)13(10(2)3)15-11-6-8-12(17-4)9-7-11/h6-10,13,15H,5H2,1-4H3.
What are the key properties of ethyl 2-(4-methoxyanilino)-3-methylbutanoate?
ethyl 2-(4-methoxyanilino)-3-methylbutanoate has a molecular weight of 251.33 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methoxyanilino)-3-methylbutanoate is sourced from PubChem (CID 10753251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).