ethyl 4-acetamido-3-[[2-chloro-4-(phenoxymethyl)phenyl]methylamino]benzoate

C25H25ClN2O4 — CID 22508763

IUPACethyl 4-acetamido-3-[[2-chloro-4-(phenoxymethyl)phenyl]methylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(C)=O)c(NCc2ccc(COc3ccccc3)cc2Cl)c1
InChIInChI=1S/C25H25ClN2O4/c1-3-31-25(30)19-11-12-23(28-17(2)29)24(14-19)27-15-20-10-9-18(13-22(20)26)16-32-21-7-5-4-6-8-21/h4-14,27H,3,15-16H2,1-2H3,(H,28,29)
InChIKeyPYQQIIPIOYSTCR-UHFFFAOYSA-N
MW452.94 g/mol
LogP5.67
Rot. Bonds9

About ethyl 4-acetamido-3-[[2-chloro-4-(phenoxymethyl)phenyl]methylamino]benzoate

ethyl 4-acetamido-3-[[2-chloro-4-(phenoxymethyl)phenyl]methylamino]benzoate (PubChem CID 22508763) has the molecular formula C25H25ClN2O4 and a molecular weight of 452.94 g/mol. Its IUPAC name is ethyl 4-acetamido-3-[[2-chloro-4-(phenoxymethyl)phenyl]methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-acetamido-3-[[2-chloro-4-(phenoxymethyl)phenyl]methylamino]benzoate
PubChem CID22508763
Molecular FormulaC25H25ClN2O4
Molecular Weight452.94 g/mol
Exact Mass452.15
IUPAC Nameethyl 4-acetamido-3-[[2-chloro-4-(phenoxymethyl)phenyl]methylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(C)=O)c(NCc2ccc(COc3ccccc3)cc2Cl)c1
InChIInChI=1S/C25H25ClN2O4/c1-3-31-25(30)19-11-12-23(28-17(2)29)24(14-19)27-15-20-10-9-18(13-22(20)26)16-32-21-7-5-4-6-8-21/h4-14,27H,3,15-16H2,1-2H3,(H,28,29)
InChIKeyPYQQIIPIOYSTCR-UHFFFAOYSA-N
XLogP5.67
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.94
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-acetamido-3-[[2-chloro-4-(phenoxymethyl)phenyl]methylamino]benzoate with MolForge

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Related Compounds

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ethyl 2-(2-acetamido-4-phenylmethoxyphenyl)acetate
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ethyl 4-(4-phenylmethoxybenzoyl)benzoate
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[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate
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[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate
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CID 925874

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetamido-3-[[2-chloro-4-(phenoxymethyl)phenyl]methylamino]benzoate?
The IUPAC name of ethyl 4-acetamido-3-[[2-chloro-4-(phenoxymethyl)phenyl]methylamino]benzoate (CID 22508763) is ethyl 4-acetamido-3-[[2-chloro-4-(phenoxymethyl)phenyl]methylamino]benzoate.
What is the SMILES notation for ethyl 4-acetamido-3-[[2-chloro-4-(phenoxymethyl)phenyl]methylamino]benzoate?
The canonical SMILES for ethyl 4-acetamido-3-[[2-chloro-4-(phenoxymethyl)phenyl]methylamino]benzoate is CCOC(=O)c1ccc(NC(C)=O)c(NCc2ccc(COc3ccccc3)cc2Cl)c1.
What is the InChIKey of ethyl 4-acetamido-3-[[2-chloro-4-(phenoxymethyl)phenyl]methylamino]benzoate?
The InChIKey is PYQQIIPIOYSTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O4/c1-3-31-25(30)19-11-12-23(28-17(2)29)24(14-19)27-15-20-10-9-18(13-22(20)26)16-32-21-7-5-4-6-8-21/h4-14,27H,3,15-16H2,1-2H3,(H,28,29).
What are the key properties of ethyl 4-acetamido-3-[[2-chloro-4-(phenoxymethyl)phenyl]methylamino]benzoate?
ethyl 4-acetamido-3-[[2-chloro-4-(phenoxymethyl)phenyl]methylamino]benzoate has a molecular weight of 452.94 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetamido-3-[[2-chloro-4-(phenoxymethyl)phenyl]methylamino]benzoate is sourced from PubChem (CID 22508763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).