ethyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-(pyridin-4-ylmethyl)amino]benzoate

C24H23ClN2O4 — CID 22780966

IUPACethyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-(pyridin-4-ylmethyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)COc2ccc(Cl)c(C)c2)cc1
InChIInChI=1S/C24H23ClN2O4/c1-3-30-24(29)19-4-6-20(7-5-19)27(15-18-10-12-26-13-11-18)23(28)16-31-21-8-9-22(25)17(2)14-21/h4-14H,3,15-16H2,1-2H3
InChIKeyHJRJMRWSGCJFPG-UHFFFAOYSA-N
MW438.91 g/mol
LogP4.83
Rot. Bonds8

About ethyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-(pyridin-4-ylmethyl)amino]benzoate

ethyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-(pyridin-4-ylmethyl)amino]benzoate (PubChem CID 22780966) has the molecular formula C24H23ClN2O4 and a molecular weight of 438.91 g/mol. Its IUPAC name is ethyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-(pyridin-4-ylmethyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-(pyridin-4-ylmethyl)amino]benzoate
PubChem CID22780966
Molecular FormulaC24H23ClN2O4
Molecular Weight438.91 g/mol
Exact Mass438.13
IUPAC Nameethyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-(pyridin-4-ylmethyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)COc2ccc(Cl)c(C)c2)cc1
InChIInChI=1S/C24H23ClN2O4/c1-3-30-24(29)19-4-6-20(7-5-19)27(15-18-10-12-26-13-11-18)23(28)16-31-21-8-9-22(25)17(2)14-21/h4-14H,3,15-16H2,1-2H3
InChIKeyHJRJMRWSGCJFPG-UHFFFAOYSA-N
XLogP4.83
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.91
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-(pyridin-4-ylmethyl)amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-(4-chlorophenoxy)acetyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 22778176
ethyl 4-[(3-chloro-4-methylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 23096334
ethyl 4-[(3-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]benzoate
CID 19630476
ethyl 4-[[2-(4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 23099296
ethyl 4-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]benzoate
CID 918660
ethyl 4-[[2-(4-bromophenoxy)acetyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 23096487
ethyl 4-[(3,4-dimethylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 22782127
ethyl 4-[(3,5-diethoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 23100773
ethyl 4-[(4-methoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 22782395
ethyl 4-[[2-(4-chloro-2-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 23100696
ethyl 4-[[2-(2,4-dimethylphenoxy)acetyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 22777024
ethyl 4-[(4-tert-butylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 23097355

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-(pyridin-4-ylmethyl)amino]benzoate?
The IUPAC name of ethyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-(pyridin-4-ylmethyl)amino]benzoate (CID 22780966) is ethyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-(pyridin-4-ylmethyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-(pyridin-4-ylmethyl)amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-(pyridin-4-ylmethyl)amino]benzoate is CCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)COc2ccc(Cl)c(C)c2)cc1.
What is the InChIKey of ethyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-(pyridin-4-ylmethyl)amino]benzoate?
The InChIKey is HJRJMRWSGCJFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O4/c1-3-30-24(29)19-4-6-20(7-5-19)27(15-18-10-12-26-13-11-18)23(28)16-31-21-8-9-22(25)17(2)14-21/h4-14H,3,15-16H2,1-2H3.
What are the key properties of ethyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-(pyridin-4-ylmethyl)amino]benzoate?
ethyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-(pyridin-4-ylmethyl)amino]benzoate has a molecular weight of 438.91 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-(pyridin-4-ylmethyl)amino]benzoate is sourced from PubChem (CID 22780966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).