[phenyl(pyridin-2-yl)methyl] 3-(dimethylamino)benzoate

C21H20N2O2 — CID 47020542

IUPAC[phenyl(pyridin-2-yl)methyl] 3-(dimethylamino)benzoate
SMILESCN(C)c1cccc(C(=O)OC(c2ccccc2)c2ccccn2)c1
InChIInChI=1S/C21H20N2O2/c1-23(2)18-12-8-11-17(15-18)21(24)25-20(16-9-4-3-5-10-16)19-13-6-7-14-22-19/h3-15,20H,1-2H3
InChIKeyOVIXNYDNFUOVJA-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.09
Rot. Bonds5

About [phenyl(pyridin-2-yl)methyl] 3-(dimethylamino)benzoate

[phenyl(pyridin-2-yl)methyl] 3-(dimethylamino)benzoate (PubChem CID 47020542) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is [phenyl(pyridin-2-yl)methyl] 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name[phenyl(pyridin-2-yl)methyl] 3-(dimethylamino)benzoate
PubChem CID47020542
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name[phenyl(pyridin-2-yl)methyl] 3-(dimethylamino)benzoate
SMILESCN(C)c1cccc(C(=O)OC(c2ccccc2)c2ccccn2)c1
InChIInChI=1S/C21H20N2O2/c1-23(2)18-12-8-11-17(15-18)21(24)25-20(16-9-4-3-5-10-16)19-13-6-7-14-22-19/h3-15,20H,1-2H3
InChIKeyOVIXNYDNFUOVJA-UHFFFAOYSA-N
XLogP4.09
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [phenyl(pyridin-2-yl)methyl] 3-(dimethylamino)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

[(R)-phenyl(pyridin-2-yl)methyl] 3-cyanobenzoate
CID 51729581
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3-(dimethylamino)benzoate
CID 7593516
3-(dimethylamino)-N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]benzamide
CID 91794811
phenacyl 3-(dimethylamino)benzoate
CID 624872
[(3-fluorophenyl)-pyridin-2-ylmethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 56528329
[(R)-phenyl(pyridin-2-yl)methyl] cyclobutanecarboxylate
CID 95916441
[(3-fluorophenyl)-pyridin-2-ylmethyl] 5-methylthiophene-2-carboxylate
CID 56528272
methyl 3-[[methyl(1-pyridin-2-ylethyl)amino]methyl]benzoate
CID 56713563
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 8531734
3-[methyl(pyrimidin-2-yl)amino]benzoic acid
CID 82512926
[(3-fluorophenyl)-pyridin-2-ylmethyl] 6-methoxypyridine-2-carboxylate
CID 71859545
bis[3-(dimethylamino)phenyl]methanone
CID 14534104

Frequently Asked Questions

What is the IUPAC name of [phenyl(pyridin-2-yl)methyl] 3-(dimethylamino)benzoate?
The IUPAC name of [phenyl(pyridin-2-yl)methyl] 3-(dimethylamino)benzoate (CID 47020542) is [phenyl(pyridin-2-yl)methyl] 3-(dimethylamino)benzoate.
What is the SMILES notation for [phenyl(pyridin-2-yl)methyl] 3-(dimethylamino)benzoate?
The canonical SMILES for [phenyl(pyridin-2-yl)methyl] 3-(dimethylamino)benzoate is CN(C)c1cccc(C(=O)OC(c2ccccc2)c2ccccn2)c1.
What is the InChIKey of [phenyl(pyridin-2-yl)methyl] 3-(dimethylamino)benzoate?
The InChIKey is OVIXNYDNFUOVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-23(2)18-12-8-11-17(15-18)21(24)25-20(16-9-4-3-5-10-16)19-13-6-7-14-22-19/h3-15,20H,1-2H3.
What are the key properties of [phenyl(pyridin-2-yl)methyl] 3-(dimethylamino)benzoate?
[phenyl(pyridin-2-yl)methyl] 3-(dimethylamino)benzoate has a molecular weight of 332.40 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl(pyridin-2-yl)methyl] 3-(dimethylamino)benzoate is sourced from PubChem (CID 47020542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).