[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate

C19H18ClFN2O4 — CID 9386888

IUPAC[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1F
InChIInChI=1S/C19H18ClFN2O4/c1-12-7-8-13(9-15(12)21)19(26)27-11-18(25)23(2)10-17(24)22-16-6-4-3-5-14(16)20/h3-9H,10-11H2,1-2H3,(H,22,24)
InChIKeyMZLLMTBKRLKCRG-UHFFFAOYSA-N
MW392.81 g/mol
LogP3.04
Rot. Bonds6

About [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate

[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate (PubChem CID 9386888) has the molecular formula C19H18ClFN2O4 and a molecular weight of 392.81 g/mol. Its IUPAC name is [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
PubChem CID9386888
Molecular FormulaC19H18ClFN2O4
Molecular Weight392.81 g/mol
Exact Mass392.09
IUPAC Name[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1F
InChIInChI=1S/C19H18ClFN2O4/c1-12-7-8-13(9-15(12)21)19(26)27-11-18(25)23(2)10-17(24)22-16-6-4-3-5-14(16)20/h3-9H,10-11H2,1-2H3,(H,22,24)
InChIKeyMZLLMTBKRLKCRG-UHFFFAOYSA-N
XLogP3.04
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.81
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methylbenzoate
CID 7972255
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969333
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methoxybenzoate
CID 7862045
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,3-dimethylbenzoate
CID 2531594
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7472397
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2665829
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 2662604
[2-(2-methylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386498
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] propanoate
CID 7851347
N-(2-chlorophenyl)-2-[[2-(2-fluorophenoxy)acetyl]-methylamino]acetamide
CID 7434026
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55644993
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 24979932

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The IUPAC name of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate (CID 9386888) is [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate.
What is the SMILES notation for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The canonical SMILES for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1F.
What is the InChIKey of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The InChIKey is MZLLMTBKRLKCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O4/c1-12-7-8-13(9-15(12)21)19(26)27-11-18(25)23(2)10-17(24)22-16-6-4-3-5-14(16)20/h3-9H,10-11H2,1-2H3,(H,22,24).
What are the key properties of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate has a molecular weight of 392.81 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate is sourced from PubChem (CID 9386888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).