ethyl 2-[(4-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]-2-oxoacetate

C18H20N2O3 — CID 169111911

IUPACethyl 2-[(4-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(Cc1ccc(C)cc1)Cc1ccccn1
InChIInChI=1S/C18H20N2O3/c1-3-23-18(22)17(21)20(13-16-6-4-5-11-19-16)12-15-9-7-14(2)8-10-15/h4-11H,3,12-13H2,1-2H3
InChIKeyORPQFQNKTYMGKY-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.48
Rot. Bonds5

About ethyl 2-[(4-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]-2-oxoacetate

ethyl 2-[(4-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]-2-oxoacetate (PubChem CID 169111911) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is ethyl 2-[(4-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(4-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]-2-oxoacetate
PubChem CID169111911
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Nameethyl 2-[(4-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(Cc1ccc(C)cc1)Cc1ccccn1
InChIInChI=1S/C18H20N2O3/c1-3-23-18(22)17(21)20(13-16-6-4-5-11-19-16)12-15-9-7-14(2)8-10-15/h4-11H,3,12-13H2,1-2H3
InChIKeyORPQFQNKTYMGKY-UHFFFAOYSA-N
XLogP2.48
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 2-[(4-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]-2-oxoacetate 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

ethane;ethyl 2-[benzyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate
CID 169111632
3-amino-N-ethyl-N-(pyridin-2-ylmethyl)propanamide
CID 39241658
ethyl 2-[(4-bromophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate
CID 67189052
ethyl 3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropanoate
CID 115138599
4-amino-N-[(3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)butanamide
CID 119878034
4-[(dipropylamino)methyl]-N-ethyl-N-(pyridin-2-ylmethyl)benzamide
CID 50948158
N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)propanamide
CID 61242673
ethyl N-cyclopropyl-N-(pyridin-2-ylmethyl)carbamate
CID 60665020
N-(furan-2-ylmethyl)-4-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 121084627
2-(4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)ethanamine
CID 144884135
N-ethyl-N-(pyridin-2-ylmethyl)-3-sulfanylpropanamide
CID 107032625
ethyl 2-[(2-bromophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
CID 67189049

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[(4-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]-2-oxoacetate (CID 169111911) is ethyl 2-[(4-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(4-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(4-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]-2-oxoacetate is CCOC(=O)C(=O)N(Cc1ccc(C)cc1)Cc1ccccn1.
What is the InChIKey of ethyl 2-[(4-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]-2-oxoacetate?
The InChIKey is ORPQFQNKTYMGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-3-23-18(22)17(21)20(13-16-6-4-5-11-19-16)12-15-9-7-14(2)8-10-15/h4-11H,3,12-13H2,1-2H3.
What are the key properties of ethyl 2-[(4-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]-2-oxoacetate?
ethyl 2-[(4-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]-2-oxoacetate has a molecular weight of 312.37 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]-2-oxoacetate is sourced from PubChem (CID 169111911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).