ethyl 3-(3-methoxy-4-propan-2-yloxyanilino)butanoate

C16H25NO4 — CID 21446986

IUPACethyl 3-(3-methoxy-4-propan-2-yloxyanilino)butanoate
SMILESCCOC(=O)CC(C)Nc1ccc(OC(C)C)c(OC)c1
InChIInChI=1S/C16H25NO4/c1-6-20-16(18)9-12(4)17-13-7-8-14(21-11(2)3)15(10-13)19-5/h7-8,10-12,17H,6,9H2,1-5H3
InChIKeyAAZVOTUFYRGOIW-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.24
Rot. Bonds8

About ethyl 3-(3-methoxy-4-propan-2-yloxyanilino)butanoate

ethyl 3-(3-methoxy-4-propan-2-yloxyanilino)butanoate (PubChem CID 21446986) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is ethyl 3-(3-methoxy-4-propan-2-yloxyanilino)butanoate.

Molecular Properties

Compound Nameethyl 3-(3-methoxy-4-propan-2-yloxyanilino)butanoate
PubChem CID21446986
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Nameethyl 3-(3-methoxy-4-propan-2-yloxyanilino)butanoate
SMILESCCOC(=O)CC(C)Nc1ccc(OC(C)C)c(OC)c1
InChIInChI=1S/C16H25NO4/c1-6-20-16(18)9-12(4)17-13-7-8-14(21-11(2)3)15(10-13)19-5/h7-8,10-12,17H,6,9H2,1-5H3
InChIKeyAAZVOTUFYRGOIW-UHFFFAOYSA-N
XLogP3.24
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-methoxy-4-propan-2-yloxyanilino)butanoate?
The IUPAC name of ethyl 3-(3-methoxy-4-propan-2-yloxyanilino)butanoate (CID 21446986) is ethyl 3-(3-methoxy-4-propan-2-yloxyanilino)butanoate.
What is the SMILES notation for ethyl 3-(3-methoxy-4-propan-2-yloxyanilino)butanoate?
The canonical SMILES for ethyl 3-(3-methoxy-4-propan-2-yloxyanilino)butanoate is CCOC(=O)CC(C)Nc1ccc(OC(C)C)c(OC)c1.
What is the InChIKey of ethyl 3-(3-methoxy-4-propan-2-yloxyanilino)butanoate?
The InChIKey is AAZVOTUFYRGOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-6-20-16(18)9-12(4)17-13-7-8-14(21-11(2)3)15(10-13)19-5/h7-8,10-12,17H,6,9H2,1-5H3.
What are the key properties of ethyl 3-(3-methoxy-4-propan-2-yloxyanilino)butanoate?
ethyl 3-(3-methoxy-4-propan-2-yloxyanilino)butanoate has a molecular weight of 295.38 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methoxy-4-propan-2-yloxyanilino)butanoate is sourced from PubChem (CID 21446986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).