methyl 4-[[2-cyano-2-(dimethylamino)ethoxy]methyl]benzoate

C14H18N2O3 — CID 142227871

IUPACmethyl 4-[[2-cyano-2-(dimethylamino)ethoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COCC(C#N)N(C)C)cc1
InChIInChI=1S/C14H18N2O3/c1-16(2)13(8-15)10-19-9-11-4-6-12(7-5-11)14(17)18-3/h4-7,13H,9-10H2,1-3H3
InChIKeyNKTMKTXIXXNYBK-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.44
Rot. Bonds6

About methyl 4-[[2-cyano-2-(dimethylamino)ethoxy]methyl]benzoate

methyl 4-[[2-cyano-2-(dimethylamino)ethoxy]methyl]benzoate (PubChem CID 142227871) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl 4-[[2-cyano-2-(dimethylamino)ethoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-cyano-2-(dimethylamino)ethoxy]methyl]benzoate
PubChem CID142227871
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Namemethyl 4-[[2-cyano-2-(dimethylamino)ethoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COCC(C#N)N(C)C)cc1
InChIInChI=1S/C14H18N2O3/c1-16(2)13(8-15)10-19-9-11-4-6-12(7-5-11)14(17)18-3/h4-7,13H,9-10H2,1-3H3
InChIKeyNKTMKTXIXXNYBK-UHFFFAOYSA-N
XLogP1.44
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[2-cyano-2-(dimethylamino)ethoxy]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(2-hydroxy-3-phenylmethoxypropyl)-methylamino]benzoate
CID 3810253
methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate
CID 66837240
methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate;hydrochloride
CID 86698259
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-(1-cyanopropoxy)benzoate
CID 65019391
methyl 4-[(2,2-dimethylhydrazinyl)methyl]benzoate
CID 83006457
4-O-[(1R)-1-cyanoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239616
methyl 4-(carbonochloridoyloxymethyl)benzoate
CID 54328192
methyl 4-[(chloroamino)oxymethyl]benzoate
CID 88567653
methyl 4-[cyano(fluoro)methoxy]benzoate
CID 168787298
methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate;4-(2,2,2-trifluoroethoxymethyl)benzoic acid
CID 159461011
methyl 4-[[1-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidin-1-ium-1-yl]methyl]benzoate
CID 25316885

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-cyano-2-(dimethylamino)ethoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[2-cyano-2-(dimethylamino)ethoxy]methyl]benzoate (CID 142227871) is methyl 4-[[2-cyano-2-(dimethylamino)ethoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-cyano-2-(dimethylamino)ethoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-cyano-2-(dimethylamino)ethoxy]methyl]benzoate is COC(=O)c1ccc(COCC(C#N)N(C)C)cc1.
What is the InChIKey of methyl 4-[[2-cyano-2-(dimethylamino)ethoxy]methyl]benzoate?
The InChIKey is NKTMKTXIXXNYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-16(2)13(8-15)10-19-9-11-4-6-12(7-5-11)14(17)18-3/h4-7,13H,9-10H2,1-3H3.
What are the key properties of methyl 4-[[2-cyano-2-(dimethylamino)ethoxy]methyl]benzoate?
methyl 4-[[2-cyano-2-(dimethylamino)ethoxy]methyl]benzoate has a molecular weight of 262.31 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-cyano-2-(dimethylamino)ethoxy]methyl]benzoate is sourced from PubChem (CID 142227871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).