ethyl 2-[bis[4-(dimethylamino)phenyl]methoxy]acetate

C21H28N2O3 — CID 131712796

IUPACethyl 2-[bis[4-(dimethylamino)phenyl]methoxy]acetate
SMILESCCOC(=O)COC(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C21H28N2O3/c1-6-25-20(24)15-26-21(16-7-11-18(12-8-16)22(2)3)17-9-13-19(14-10-17)23(4)5/h7-14,21H,6,15H2,1-5H3
InChIKeyJCQYKDFXKZJDHL-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.49
Rot. Bonds8

About ethyl 2-[bis[4-(dimethylamino)phenyl]methoxy]acetate

ethyl 2-[bis[4-(dimethylamino)phenyl]methoxy]acetate (PubChem CID 131712796) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is ethyl 2-[bis[4-(dimethylamino)phenyl]methoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[bis[4-(dimethylamino)phenyl]methoxy]acetate
PubChem CID131712796
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Nameethyl 2-[bis[4-(dimethylamino)phenyl]methoxy]acetate
SMILESCCOC(=O)COC(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C21H28N2O3/c1-6-25-20(24)15-26-21(16-7-11-18(12-8-16)22(2)3)17-9-13-19(14-10-17)23(4)5/h7-14,21H,6,15H2,1-5H3
InChIKeyJCQYKDFXKZJDHL-UHFFFAOYSA-N
XLogP3.49
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-2-[4-(dimethylamino)phenyl]acetate
CID 3961928
ethyl 2-[1-[4-(dimethylamino)phenyl]ethylamino]acetate
CID 54921228
ethyl 3-cyano-3-[4-(dimethylamino)phenyl]propanoate
CID 112508604
ethyl 4-[1-[4-(dimethylamino)phenyl]ethylamino]butanoate
CID 64578318
2-(dimethylamino)ethyl 2-[bis(4-chlorophenyl)methoxy]acetate
CID 57141444
ethyl 2-acetyl-3-[4-(dimethylamino)phenyl]butanoate
CID 102373019
N,N-dimethylaniline;ethyl 2-aminoacetate
CID 174495467
[(1R)-1-[4-(dimethylamino)phenyl]-2-[(4-ethoxy-4-oxobutanoyl)amino]ethyl]-dimethylazanium
CID 7496089
ethyl 3,3-bis[4-(dimethylamino)phenyl]-2-pyridin-1-ium-1-ylpropanoate
CID 102110624
(4-methylphenyl)methyl 2-benzhydryloxyacetate
CID 22159799
ethyl 2-propan-2-yloxyacetate
CID 537908
diethyl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate
CID 139627313

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[bis[4-(dimethylamino)phenyl]methoxy]acetate?
The IUPAC name of ethyl 2-[bis[4-(dimethylamino)phenyl]methoxy]acetate (CID 131712796) is ethyl 2-[bis[4-(dimethylamino)phenyl]methoxy]acetate.
What is the SMILES notation for ethyl 2-[bis[4-(dimethylamino)phenyl]methoxy]acetate?
The canonical SMILES for ethyl 2-[bis[4-(dimethylamino)phenyl]methoxy]acetate is CCOC(=O)COC(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl 2-[bis[4-(dimethylamino)phenyl]methoxy]acetate?
The InChIKey is JCQYKDFXKZJDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-6-25-20(24)15-26-21(16-7-11-18(12-8-16)22(2)3)17-9-13-19(14-10-17)23(4)5/h7-14,21H,6,15H2,1-5H3.
What are the key properties of ethyl 2-[bis[4-(dimethylamino)phenyl]methoxy]acetate?
ethyl 2-[bis[4-(dimethylamino)phenyl]methoxy]acetate has a molecular weight of 356.47 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[bis[4-(dimethylamino)phenyl]methoxy]acetate is sourced from PubChem (CID 131712796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).