ethyl 4-[[3-(2,4-dichloroanilino)-3-oxopropyl]amino]benzoate

C18H18Cl2N2O3 — CID 109042450

IUPACethyl 4-[[3-(2,4-dichloroanilino)-3-oxopropyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NCCC(=O)Nc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H18Cl2N2O3/c1-2-25-18(24)12-3-6-14(7-4-12)21-10-9-17(23)22-16-8-5-13(19)11-15(16)20/h3-8,11,21H,2,9-10H2,1H3,(H,22,23)
InChIKeyQRFNIBRSGVVMNK-UHFFFAOYSA-N
MW381.26 g/mol
LogP4.61
Rot. Bonds7

About ethyl 4-[[3-(2,4-dichloroanilino)-3-oxopropyl]amino]benzoate

ethyl 4-[[3-(2,4-dichloroanilino)-3-oxopropyl]amino]benzoate (PubChem CID 109042450) has the molecular formula C18H18Cl2N2O3 and a molecular weight of 381.26 g/mol. Its IUPAC name is ethyl 4-[[3-(2,4-dichloroanilino)-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(2,4-dichloroanilino)-3-oxopropyl]amino]benzoate
PubChem CID109042450
Molecular FormulaC18H18Cl2N2O3
Molecular Weight381.26 g/mol
Exact Mass380.07
IUPAC Nameethyl 4-[[3-(2,4-dichloroanilino)-3-oxopropyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NCCC(=O)Nc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H18Cl2N2O3/c1-2-25-18(24)12-3-6-14(7-4-12)21-10-9-17(23)22-16-8-5-13(19)11-15(16)20/h3-8,11,21H,2,9-10H2,1H3,(H,22,23)
InChIKeyQRFNIBRSGVVMNK-UHFFFAOYSA-N
XLogP4.61
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-dichlorophenyl)-3-(4-ethoxyanilino)propanamide
CID 109039968
ethyl 4-[(2,4-dichlorophenyl)carbamothioylamino]benzoate
CID 1288592
3-(4-bromoanilino)-N-(2,4-dichlorophenyl)propanamide
CID 109039266
ethyl 4-[[3-(2-bromoanilino)-3-oxopropyl]amino]benzoate
CID 109042098
3-(4-acetylanilino)-N-(4-chloro-2-methylphenyl)propanamide
CID 109038514
ethyl 4-[3-[(2-amino-6-chloro-4-pyridinyl)amino]propanoylamino]benzoate
CID 10270044
methyl 4-[[3-(2,4-dichloroanilino)-3-oxopropanoyl]amino]benzoate
CID 108956377
N-(5-chloro-2-methylphenyl)-3-(4-methylanilino)propanamide
CID 109034457
ethyl 4-[2-(4-chlorophenyl)ethylamino]benzoate
CID 20516641
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781295
ethyl 4-[[2-(4-amino-2-chloroanilino)-2-oxoacetyl]amino]benzoate
CID 108500047
3-(3-chloro-4-methylanilino)-N-(5-chloro-2-methylphenyl)propanamide
CID 109038378

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(2,4-dichloroanilino)-3-oxopropyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-(2,4-dichloroanilino)-3-oxopropyl]amino]benzoate (CID 109042450) is ethyl 4-[[3-(2,4-dichloroanilino)-3-oxopropyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-(2,4-dichloroanilino)-3-oxopropyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-(2,4-dichloroanilino)-3-oxopropyl]amino]benzoate is CCOC(=O)c1ccc(NCCC(=O)Nc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of ethyl 4-[[3-(2,4-dichloroanilino)-3-oxopropyl]amino]benzoate?
The InChIKey is QRFNIBRSGVVMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O3/c1-2-25-18(24)12-3-6-14(7-4-12)21-10-9-17(23)22-16-8-5-13(19)11-15(16)20/h3-8,11,21H,2,9-10H2,1H3,(H,22,23).
What are the key properties of ethyl 4-[[3-(2,4-dichloroanilino)-3-oxopropyl]amino]benzoate?
ethyl 4-[[3-(2,4-dichloroanilino)-3-oxopropyl]amino]benzoate has a molecular weight of 381.26 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(2,4-dichloroanilino)-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 109042450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).