ethyl 4-[[2-(2,4-dimethylphenoxy)acetyl]-(pyridin-3-ylmethyl)amino]benzoate

C25H26N2O4 — CID 22777024

IUPACethyl 4-[[2-(2,4-dimethylphenoxy)acetyl]-(pyridin-3-ylmethyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)COc2ccc(C)cc2C)cc1
InChIInChI=1S/C25H26N2O4/c1-4-30-25(29)21-8-10-22(11-9-21)27(16-20-6-5-13-26-15-20)24(28)17-31-23-12-7-18(2)14-19(23)3/h5-15H,4,16-17H2,1-3H3
InChIKeyWKANMMKHTRDEMC-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.49
Rot. Bonds8

About ethyl 4-[[2-(2,4-dimethylphenoxy)acetyl]-(pyridin-3-ylmethyl)amino]benzoate

ethyl 4-[[2-(2,4-dimethylphenoxy)acetyl]-(pyridin-3-ylmethyl)amino]benzoate (PubChem CID 22777024) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is ethyl 4-[[2-(2,4-dimethylphenoxy)acetyl]-(pyridin-3-ylmethyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(2,4-dimethylphenoxy)acetyl]-(pyridin-3-ylmethyl)amino]benzoate
PubChem CID22777024
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Nameethyl 4-[[2-(2,4-dimethylphenoxy)acetyl]-(pyridin-3-ylmethyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)COc2ccc(C)cc2C)cc1
InChIInChI=1S/C25H26N2O4/c1-4-30-25(29)21-8-10-22(11-9-21)27(16-20-6-5-13-26-15-20)24(28)17-31-23-12-7-18(2)14-19(23)3/h5-15H,4,16-17H2,1-3H3
InChIKeyWKANMMKHTRDEMC-UHFFFAOYSA-N
XLogP4.49
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[2-(4-chlorophenoxy)acetyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 22778176
ethyl 4-[[2-(4-bromophenoxy)acetyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 23096487
ethyl 4-[(2,6-dichlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]benzoate
CID 23098555
ethyl 4-[(3-ethoxybenzoyl)-(pyridin-3-ylmethyl)amino]benzoate
CID 19631305
N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 110360399
ethyl 4-[(2-chloro-4-methylbenzoyl)carbamothioyl-(pyridin-3-ylmethyl)amino]benzoate
CID 23096335
ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 22781341
3-amino-N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 39368333
ethyl 4-[[2-(4-chloro-2-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 23100696
ethyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-(pyridin-4-ylmethyl)amino]benzoate
CID 22780966
N-(4-methoxyphenyl)-2-phenoxy-N-(pyridin-3-ylmethyl)acetamide
CID 110360620
ethyl 4-[(2-chloro-5-nitrobenzoyl)-(pyridin-3-ylmethyl)amino]benzoate
CID 22781124

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2,4-dimethylphenoxy)acetyl]-(pyridin-3-ylmethyl)amino]benzoate?
The IUPAC name of ethyl 4-[[2-(2,4-dimethylphenoxy)acetyl]-(pyridin-3-ylmethyl)amino]benzoate (CID 22777024) is ethyl 4-[[2-(2,4-dimethylphenoxy)acetyl]-(pyridin-3-ylmethyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(2,4-dimethylphenoxy)acetyl]-(pyridin-3-ylmethyl)amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(2,4-dimethylphenoxy)acetyl]-(pyridin-3-ylmethyl)amino]benzoate is CCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)COc2ccc(C)cc2C)cc1.
What is the InChIKey of ethyl 4-[[2-(2,4-dimethylphenoxy)acetyl]-(pyridin-3-ylmethyl)amino]benzoate?
The InChIKey is WKANMMKHTRDEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-4-30-25(29)21-8-10-22(11-9-21)27(16-20-6-5-13-26-15-20)24(28)17-31-23-12-7-18(2)14-19(23)3/h5-15H,4,16-17H2,1-3H3.
What are the key properties of ethyl 4-[[2-(2,4-dimethylphenoxy)acetyl]-(pyridin-3-ylmethyl)amino]benzoate?
ethyl 4-[[2-(2,4-dimethylphenoxy)acetyl]-(pyridin-3-ylmethyl)amino]benzoate has a molecular weight of 418.49 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2,4-dimethylphenoxy)acetyl]-(pyridin-3-ylmethyl)amino]benzoate is sourced from PubChem (CID 22777024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).