cyanomethyl 2-[2-(2,6-dimethylanilino)phenyl]acetate

C18H18N2O2 — CID 54226375

IUPACcyanomethyl 2-[2-(2,6-dimethylanilino)phenyl]acetate
SMILESCc1cccc(C)c1Nc1ccccc1CC(=O)OCC#N
InChIInChI=1S/C18H18N2O2/c1-13-6-5-7-14(2)18(13)20-16-9-4-3-8-15(16)12-17(21)22-11-10-19/h3-9,20H,11-12H2,1-2H3
InChIKeyQGDGVEYLQCMMBP-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.66
Rot. Bonds5

About cyanomethyl 2-[2-(2,6-dimethylanilino)phenyl]acetate

cyanomethyl 2-[2-(2,6-dimethylanilino)phenyl]acetate (PubChem CID 54226375) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is cyanomethyl 2-[2-(2,6-dimethylanilino)phenyl]acetate.

Molecular Properties

Compound Namecyanomethyl 2-[2-(2,6-dimethylanilino)phenyl]acetate
PubChem CID54226375
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Namecyanomethyl 2-[2-(2,6-dimethylanilino)phenyl]acetate
SMILESCc1cccc(C)c1Nc1ccccc1CC(=O)OCC#N
InChIInChI=1S/C18H18N2O2/c1-13-6-5-7-14(2)18(13)20-16-9-4-3-8-15(16)12-17(21)22-11-10-19/h3-9,20H,11-12H2,1-2H3
InChIKeyQGDGVEYLQCMMBP-UHFFFAOYSA-N
XLogP3.66
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2-[2-(2,6-dimethylanilino)phenyl]acetate?
The IUPAC name of cyanomethyl 2-[2-(2,6-dimethylanilino)phenyl]acetate (CID 54226375) is cyanomethyl 2-[2-(2,6-dimethylanilino)phenyl]acetate.
What is the SMILES notation for cyanomethyl 2-[2-(2,6-dimethylanilino)phenyl]acetate?
The canonical SMILES for cyanomethyl 2-[2-(2,6-dimethylanilino)phenyl]acetate is Cc1cccc(C)c1Nc1ccccc1CC(=O)OCC#N.
What is the InChIKey of cyanomethyl 2-[2-(2,6-dimethylanilino)phenyl]acetate?
The InChIKey is QGDGVEYLQCMMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-13-6-5-7-14(2)18(13)20-16-9-4-3-8-15(16)12-17(21)22-11-10-19/h3-9,20H,11-12H2,1-2H3.
What are the key properties of cyanomethyl 2-[2-(2,6-dimethylanilino)phenyl]acetate?
cyanomethyl 2-[2-(2,6-dimethylanilino)phenyl]acetate has a molecular weight of 294.35 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2-[2-(2,6-dimethylanilino)phenyl]acetate is sourced from PubChem (CID 54226375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).