ethyl 2-[4-[(2-cyanophenyl)methyl-methylamino]phenyl]acetate

C19H20N2O2 — CID 23333579

IUPACethyl 2-[4-[(2-cyanophenyl)methyl-methylamino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N(C)Cc2ccccc2C#N)cc1
InChIInChI=1S/C19H20N2O2/c1-3-23-19(22)12-15-8-10-18(11-9-15)21(2)14-17-7-5-4-6-16(17)13-20/h4-11H,3,12,14H2,1-2H3
InChIKeySVTOPNQHNJLEGU-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.30
Rot. Bonds6

About ethyl 2-[4-[(2-cyanophenyl)methyl-methylamino]phenyl]acetate

ethyl 2-[4-[(2-cyanophenyl)methyl-methylamino]phenyl]acetate (PubChem CID 23333579) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is ethyl 2-[4-[(2-cyanophenyl)methyl-methylamino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(2-cyanophenyl)methyl-methylamino]phenyl]acetate
PubChem CID23333579
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Nameethyl 2-[4-[(2-cyanophenyl)methyl-methylamino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N(C)Cc2ccccc2C#N)cc1
InChIInChI=1S/C19H20N2O2/c1-3-23-19(22)12-15-8-10-18(11-9-15)21(2)14-17-7-5-4-6-16(17)13-20/h4-11H,3,12,14H2,1-2H3
InChIKeySVTOPNQHNJLEGU-UHFFFAOYSA-N
XLogP3.30
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[(4-fluoro-N-methylanilino)methyl]benzonitrile
CID 60964779
ethyl N-[(2-cyanophenyl)methyl]-N-ethylcarbamate
CID 61355544
ethyl 2-[(2-cyanophenyl)methyl-methylamino]-2-methylpropanoate
CID 56805345
2-[(N-methyl-4-phenylmethoxyanilino)methyl]benzonitrile
CID 168969764
ethyl 2-[4-[butyl(methyl)amino]phenyl]acetate
CID 90146756
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl 2-phenylacetate
CID 7590
ethyl 2-(3-cyano-2-fluorophenyl)acetate
CID 134652102
ethyl 2-(3-cyano-4-methoxyphenyl)acetate
CID 134652114
2-[(2-cyanophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 60693832
3-[(4-amino-N-methylanilino)methyl]-2-fluorobenzonitrile
CID 107118536
ethyl 2-(4-cyanonaphthalen-1-yl)acetate
CID 72942952

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2-cyanophenyl)methyl-methylamino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[(2-cyanophenyl)methyl-methylamino]phenyl]acetate (CID 23333579) is ethyl 2-[4-[(2-cyanophenyl)methyl-methylamino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[(2-cyanophenyl)methyl-methylamino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[(2-cyanophenyl)methyl-methylamino]phenyl]acetate is CCOC(=O)Cc1ccc(N(C)Cc2ccccc2C#N)cc1.
What is the InChIKey of ethyl 2-[4-[(2-cyanophenyl)methyl-methylamino]phenyl]acetate?
The InChIKey is SVTOPNQHNJLEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-3-23-19(22)12-15-8-10-18(11-9-15)21(2)14-17-7-5-4-6-16(17)13-20/h4-11H,3,12,14H2,1-2H3.
What are the key properties of ethyl 2-[4-[(2-cyanophenyl)methyl-methylamino]phenyl]acetate?
ethyl 2-[4-[(2-cyanophenyl)methyl-methylamino]phenyl]acetate has a molecular weight of 308.38 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2-cyanophenyl)methyl-methylamino]phenyl]acetate is sourced from PubChem (CID 23333579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).