methyl 2-[benzyl-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]acetate

C18H18ClFN2O3 — CID 55819309

IUPACmethyl 2-[benzyl-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]acetate
SMILESCOC(=O)CN(CC(=O)Nc1ccc(F)c(Cl)c1)Cc1ccccc1
InChIInChI=1S/C18H18ClFN2O3/c1-25-18(24)12-22(10-13-5-3-2-4-6-13)11-17(23)21-14-7-8-16(20)15(19)9-14/h2-9H,10-12H2,1H3,(H,21,23)
InChIKeyIXCSJYLEDMXIEY-UHFFFAOYSA-N
MW364.80 g/mol
LogP3.09
Rot. Bonds7

About methyl 2-[benzyl-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]acetate

methyl 2-[benzyl-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]acetate (PubChem CID 55819309) has the molecular formula C18H18ClFN2O3 and a molecular weight of 364.80 g/mol. Its IUPAC name is methyl 2-[benzyl-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[benzyl-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]acetate
PubChem CID55819309
Molecular FormulaC18H18ClFN2O3
Molecular Weight364.80 g/mol
Exact Mass364.10
IUPAC Namemethyl 2-[benzyl-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]acetate
SMILESCOC(=O)CN(CC(=O)Nc1ccc(F)c(Cl)c1)Cc1ccccc1
InChIInChI=1S/C18H18ClFN2O3/c1-25-18(24)12-22(10-13-5-3-2-4-6-13)11-17(23)21-14-7-8-16(20)15(19)9-14/h2-9H,10-12H2,1H3,(H,21,23)
InChIKeyIXCSJYLEDMXIEY-UHFFFAOYSA-N
XLogP3.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.80
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[benzyl-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[benzyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]acetate
CID 55820086
methyl 2-[benzyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]acetate
CID 60565339
N-(3-chloro-4-fluorophenyl)-2-phenylacetamide
CID 871803
N-(3-chloro-4-fluorophenyl)-2-[ethyl-[2-(2-methoxyanilino)-2-oxoethyl]amino]acetamide
CID 9029512
methyl 2-[benzyl-[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]acetate
CID 47050174
N-(3-chloro-4-fluorophenyl)-2-[2-hydroxyethyl(2-methoxyethyl)amino]acetamide
CID 115641285
N-(3-chloro-4-fluorophenyl)-2-[(2-chlorophenyl)methyl-methylamino]acetamide
CID 9057792
methyl 2-[benzyl-[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]amino]acetate
CID 55993999
methyl 2-[benzyl-[(9-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)methyl]amino]acetate
CID 142841781
2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid
CID 79277217
methyl 2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-propylamino]acetate
CID 61035161
methyl 2-[(3-chlorophenyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 62952814

Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzyl-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]acetate?
The IUPAC name of methyl 2-[benzyl-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]acetate (CID 55819309) is methyl 2-[benzyl-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]acetate.
What is the SMILES notation for methyl 2-[benzyl-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]acetate?
The canonical SMILES for methyl 2-[benzyl-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]acetate is COC(=O)CN(CC(=O)Nc1ccc(F)c(Cl)c1)Cc1ccccc1.
What is the InChIKey of methyl 2-[benzyl-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]acetate?
The InChIKey is IXCSJYLEDMXIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O3/c1-25-18(24)12-22(10-13-5-3-2-4-6-13)11-17(23)21-14-7-8-16(20)15(19)9-14/h2-9H,10-12H2,1H3,(H,21,23).
What are the key properties of methyl 2-[benzyl-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]acetate?
methyl 2-[benzyl-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]acetate has a molecular weight of 364.80 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzyl-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]acetate is sourced from PubChem (CID 55819309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).