ethyl 4-acetamido-3-[[(2,4-dichlorophenyl)methylamino]methyl]benzoate

C19H20Cl2N2O3 — CID 22387909

IUPACethyl 4-acetamido-3-[[(2,4-dichlorophenyl)methylamino]methyl]benzoate
SMILESCCOC(=O)c1ccc(NC(C)=O)c(CNCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C19H20Cl2N2O3/c1-3-26-19(25)13-5-7-18(23-12(2)24)15(8-13)11-22-10-14-4-6-16(20)9-17(14)21/h4-9,22H,3,10-11H2,1-2H3,(H,23,24)
InChIKeyLMMKPZMXPZNVLB-UHFFFAOYSA-N
MW395.29 g/mol
LogP4.42
Rot. Bonds7

About ethyl 4-acetamido-3-[[(2,4-dichlorophenyl)methylamino]methyl]benzoate

ethyl 4-acetamido-3-[[(2,4-dichlorophenyl)methylamino]methyl]benzoate (PubChem CID 22387909) has the molecular formula C19H20Cl2N2O3 and a molecular weight of 395.29 g/mol. Its IUPAC name is ethyl 4-acetamido-3-[[(2,4-dichlorophenyl)methylamino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-acetamido-3-[[(2,4-dichlorophenyl)methylamino]methyl]benzoate
PubChem CID22387909
Molecular FormulaC19H20Cl2N2O3
Molecular Weight395.29 g/mol
Exact Mass394.09
IUPAC Nameethyl 4-acetamido-3-[[(2,4-dichlorophenyl)methylamino]methyl]benzoate
SMILESCCOC(=O)c1ccc(NC(C)=O)c(CNCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C19H20Cl2N2O3/c1-3-26-19(25)13-5-7-18(23-12(2)24)15(8-13)11-22-10-14-4-6-16(20)9-17(14)21/h4-9,22H,3,10-11H2,1-2H3,(H,23,24)
InChIKeyLMMKPZMXPZNVLB-UHFFFAOYSA-N
XLogP4.42
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[(2,4-dichlorophenyl)methylcarbamoylamino]benzoate
CID 3759003
ethyl 2-[(2,4-dichlorophenyl)methylamino]acetate
CID 60680818
ethyl 4-acetamido-3-[[2-chloro-4-(phenoxymethyl)phenyl]methylamino]benzoate
CID 22508763
ethyl 4-[(2,4-dichlorophenyl)carbamothioylamino]benzoate
CID 1288592
N-[2-[(2,4-dichlorophenyl)methylamino]ethyl]acetamide
CID 28684550
ethyl 4-amino-3-(2-bromo-4-chloroanilino)benzoate
CID 82778304
ethyl 4-[[3-(2,4-dichloroanilino)-3-oxopropyl]amino]benzoate
CID 109042450
ethyl 2-[2-(2,4-dichlorophenyl)ethylamino]acetate
CID 28578934
ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
ethyl 5-[(2,4-dichlorophenyl)carbamoyl]-2-hydroxybenzoate
CID 3027481
ethyl 4-fluoro-3-hydrazinylbenzoate
CID 130822836
ethyl 4-chloro-3-(3-oxopropyl)benzoate
CID 134645158

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetamido-3-[[(2,4-dichlorophenyl)methylamino]methyl]benzoate?
The IUPAC name of ethyl 4-acetamido-3-[[(2,4-dichlorophenyl)methylamino]methyl]benzoate (CID 22387909) is ethyl 4-acetamido-3-[[(2,4-dichlorophenyl)methylamino]methyl]benzoate.
What is the SMILES notation for ethyl 4-acetamido-3-[[(2,4-dichlorophenyl)methylamino]methyl]benzoate?
The canonical SMILES for ethyl 4-acetamido-3-[[(2,4-dichlorophenyl)methylamino]methyl]benzoate is CCOC(=O)c1ccc(NC(C)=O)c(CNCc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of ethyl 4-acetamido-3-[[(2,4-dichlorophenyl)methylamino]methyl]benzoate?
The InChIKey is LMMKPZMXPZNVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O3/c1-3-26-19(25)13-5-7-18(23-12(2)24)15(8-13)11-22-10-14-4-6-16(20)9-17(14)21/h4-9,22H,3,10-11H2,1-2H3,(H,23,24).
What are the key properties of ethyl 4-acetamido-3-[[(2,4-dichlorophenyl)methylamino]methyl]benzoate?
ethyl 4-acetamido-3-[[(2,4-dichlorophenyl)methylamino]methyl]benzoate has a molecular weight of 395.29 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetamido-3-[[(2,4-dichlorophenyl)methylamino]methyl]benzoate is sourced from PubChem (CID 22387909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).