ethyl 3-[3-amino-4-(2,2-dimethylmorpholin-4-yl)phenyl]-4-methoxybutanoate

C19H30N2O4 — CID 122586896

IUPACethyl 3-[3-amino-4-(2,2-dimethylmorpholin-4-yl)phenyl]-4-methoxybutanoate
SMILESCCOC(=O)CC(COC)c1ccc(N2CCOC(C)(C)C2)c(N)c1
InChIInChI=1S/C19H30N2O4/c1-5-24-18(22)11-15(12-23-4)14-6-7-17(16(20)10-14)21-8-9-25-19(2,3)13-21/h6-7,10,15H,5,8-9,11-13,20H2,1-4H3
InChIKeyDPLDCTYIXFWJQO-UHFFFAOYSA-N
MW350.46 g/mol
LogP2.57
Rot. Bonds7

About ethyl 3-[3-amino-4-(2,2-dimethylmorpholin-4-yl)phenyl]-4-methoxybutanoate

ethyl 3-[3-amino-4-(2,2-dimethylmorpholin-4-yl)phenyl]-4-methoxybutanoate (PubChem CID 122586896) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is ethyl 3-[3-amino-4-(2,2-dimethylmorpholin-4-yl)phenyl]-4-methoxybutanoate.

Molecular Properties

Compound Nameethyl 3-[3-amino-4-(2,2-dimethylmorpholin-4-yl)phenyl]-4-methoxybutanoate
PubChem CID122586896
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Nameethyl 3-[3-amino-4-(2,2-dimethylmorpholin-4-yl)phenyl]-4-methoxybutanoate
SMILESCCOC(=O)CC(COC)c1ccc(N2CCOC(C)(C)C2)c(N)c1
InChIInChI=1S/C19H30N2O4/c1-5-24-18(22)11-15(12-23-4)14-6-7-17(16(20)10-14)21-8-9-25-19(2,3)13-21/h6-7,10,15H,5,8-9,11-13,20H2,1-4H3
InChIKeyDPLDCTYIXFWJQO-UHFFFAOYSA-N
XLogP2.57
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-amino-4-(2,2-dimethylmorpholin-4-yl)phenyl]-4-methoxybutanoate?
The IUPAC name of ethyl 3-[3-amino-4-(2,2-dimethylmorpholin-4-yl)phenyl]-4-methoxybutanoate (CID 122586896) is ethyl 3-[3-amino-4-(2,2-dimethylmorpholin-4-yl)phenyl]-4-methoxybutanoate.
What is the SMILES notation for ethyl 3-[3-amino-4-(2,2-dimethylmorpholin-4-yl)phenyl]-4-methoxybutanoate?
The canonical SMILES for ethyl 3-[3-amino-4-(2,2-dimethylmorpholin-4-yl)phenyl]-4-methoxybutanoate is CCOC(=O)CC(COC)c1ccc(N2CCOC(C)(C)C2)c(N)c1.
What is the InChIKey of ethyl 3-[3-amino-4-(2,2-dimethylmorpholin-4-yl)phenyl]-4-methoxybutanoate?
The InChIKey is DPLDCTYIXFWJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-5-24-18(22)11-15(12-23-4)14-6-7-17(16(20)10-14)21-8-9-25-19(2,3)13-21/h6-7,10,15H,5,8-9,11-13,20H2,1-4H3.
What are the key properties of ethyl 3-[3-amino-4-(2,2-dimethylmorpholin-4-yl)phenyl]-4-methoxybutanoate?
ethyl 3-[3-amino-4-(2,2-dimethylmorpholin-4-yl)phenyl]-4-methoxybutanoate has a molecular weight of 350.46 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-amino-4-(2,2-dimethylmorpholin-4-yl)phenyl]-4-methoxybutanoate is sourced from PubChem (CID 122586896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).