ethyl 3-[3-[(3-cyanophenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate

C21H24N2O4 — CID 86931329

IUPACethyl 3-[3-[(3-cyanophenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate
SMILESCCOC(=O)c1cccc(OCC(O)CN(C)Cc2cccc(C#N)c2)c1
InChIInChI=1S/C21H24N2O4/c1-3-26-21(25)18-8-5-9-20(11-18)27-15-19(24)14-23(2)13-17-7-4-6-16(10-17)12-22/h4-11,19,24H,3,13-15H2,1-2H3
InChIKeyHKJJUGYIFNGFOI-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.61
Rot. Bonds9

About ethyl 3-[3-[(3-cyanophenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate

ethyl 3-[3-[(3-cyanophenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate (PubChem CID 86931329) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is ethyl 3-[3-[(3-cyanophenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-[(3-cyanophenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate
PubChem CID86931329
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Nameethyl 3-[3-[(3-cyanophenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate
SMILESCCOC(=O)c1cccc(OCC(O)CN(C)Cc2cccc(C#N)c2)c1
InChIInChI=1S/C21H24N2O4/c1-3-26-21(25)18-8-5-9-20(11-18)27-15-19(24)14-23(2)13-17-7-4-6-16(10-17)12-22/h4-11,19,24H,3,13-15H2,1-2H3
InChIKeyHKJJUGYIFNGFOI-UHFFFAOYSA-N
XLogP2.61
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[3-[(3-cyanophenyl)methyl-methylamino]-2-hydroxypropoxy]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

ethyl 4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methyl-methylamino]propoxy]benzoate
CID 41119766
ethyl 4-[2-hydroxy-3-[methyl(pyridin-3-ylmethyl)amino]propoxy]benzoate
CID 42926568
methyl 3-[2-hydroxy-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoate
CID 17477681
3-[3-[cyclopropylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 54884113
3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzonitrile
CID 43288704
3-[[[(2R)-3-ethoxy-2-hydroxypropyl]-methylamino]methyl]benzamide
CID 96540781
ethyl 3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]benzoate
CID 86977623
4-[2-hydroxy-3-[methyl-[(4-methylphenyl)methyl]amino]propoxy]benzonitrile
CID 51160351
1-[3-[(2R)-3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-hydroxypropoxy]phenyl]ethanone
CID 32677304
3-[3-[1-cyanopropan-2-yl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 63225286
4-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-2-fluorobenzonitrile
CID 109415963
ethyl 4-[2-hydroxy-3-[methyl(3-phenoxypropyl)amino]propoxy]benzoate
CID 55648671

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(3-cyanophenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate?
The IUPAC name of ethyl 3-[3-[(3-cyanophenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate (CID 86931329) is ethyl 3-[3-[(3-cyanophenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate.
What is the SMILES notation for ethyl 3-[3-[(3-cyanophenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate?
The canonical SMILES for ethyl 3-[3-[(3-cyanophenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate is CCOC(=O)c1cccc(OCC(O)CN(C)Cc2cccc(C#N)c2)c1.
What is the InChIKey of ethyl 3-[3-[(3-cyanophenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate?
The InChIKey is HKJJUGYIFNGFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-3-26-21(25)18-8-5-9-20(11-18)27-15-19(24)14-23(2)13-17-7-4-6-16(10-17)12-22/h4-11,19,24H,3,13-15H2,1-2H3.
What are the key properties of ethyl 3-[3-[(3-cyanophenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate?
ethyl 3-[3-[(3-cyanophenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate has a molecular weight of 368.43 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(3-cyanophenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 86931329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).