[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate

C18H17ClFN3O4 — CID 7472400

IUPAC[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate
SMILESCN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C18H17ClFN3O4/c1-23(9-16(24)22-13-5-3-12(20)4-6-13)17(25)10-27-18(26)14-8-11(19)2-7-15(14)21/h2-8H,9-10,21H2,1H3,(H,22,24)
InChIKeyPHSYLBPJAAWJKS-UHFFFAOYSA-N
MW393.80 g/mol
LogP2.32
Rot. Bonds6

About [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate

[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate (PubChem CID 7472400) has the molecular formula C18H17ClFN3O4 and a molecular weight of 393.80 g/mol. Its IUPAC name is [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate.

Molecular Properties

Compound Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate
PubChem CID7472400
Molecular FormulaC18H17ClFN3O4
Molecular Weight393.80 g/mol
Exact Mass393.09
IUPAC Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate
SMILESCN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C18H17ClFN3O4/c1-23(9-16(24)22-13-5-3-12(20)4-6-13)17(25)10-27-18(26)14-8-11(19)2-7-15(14)21/h2-8H,9-10,21H2,1H3,(H,22,24)
InChIKeyPHSYLBPJAAWJKS-UHFFFAOYSA-N
XLogP2.32
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.80
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2487559
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7472397
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 16528394
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 16517674
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624976
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 7749435
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891186
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 2545502
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624897
2-(2-amino-5-chloro-N-methylanilino)-N-(4-fluorophenyl)acetamide
CID 107466274
[2-(4-ethylanilino)-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7472473
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11925010

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate?
The IUPAC name of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate (CID 7472400) is [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate.
What is the SMILES notation for [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate?
The canonical SMILES for [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate is CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)c1cc(Cl)ccc1N.
What is the InChIKey of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate?
The InChIKey is PHSYLBPJAAWJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O4/c1-23(9-16(24)22-13-5-3-12(20)4-6-13)17(25)10-27-18(26)14-8-11(19)2-7-15(14)21/h2-8H,9-10,21H2,1H3,(H,22,24).
What are the key properties of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate?
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate has a molecular weight of 393.80 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate is sourced from PubChem (CID 7472400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).