methyl 4-chloro-3-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]benzoate

C18H18ClFN2O3 — CID 109000570

IUPACmethyl 4-chloro-3-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NCC(=O)NCCc2ccc(F)cc2)c1
InChIInChI=1S/C18H18ClFN2O3/c1-25-18(24)13-4-7-15(19)16(10-13)22-11-17(23)21-9-8-12-2-5-14(20)6-3-12/h2-7,10,22H,8-9,11H2,1H3,(H,21,23)
InChIKeyMEHSHAIFSIGTDU-UHFFFAOYSA-N
MW364.80 g/mol
LogP3.04
Rot. Bonds7

About methyl 4-chloro-3-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]benzoate

methyl 4-chloro-3-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]benzoate (PubChem CID 109000570) has the molecular formula C18H18ClFN2O3 and a molecular weight of 364.80 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]benzoate
PubChem CID109000570
Molecular FormulaC18H18ClFN2O3
Molecular Weight364.80 g/mol
Exact Mass364.10
IUPAC Namemethyl 4-chloro-3-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NCC(=O)NCCc2ccc(F)cc2)c1
InChIInChI=1S/C18H18ClFN2O3/c1-25-18(24)13-4-7-15(19)16(10-13)22-11-17(23)21-9-8-12-2-5-14(20)6-3-12/h2-7,10,22H,8-9,11H2,1H3,(H,21,23)
InChIKeyMEHSHAIFSIGTDU-UHFFFAOYSA-N
XLogP3.04
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.80
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-chloro-3-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]amino]benzoate
CID 109001310
methyl 4-chloro-3-[2-(4-fluorophenyl)ethylcarbamoylamino]benzoate
CID 108989193
methyl 4-chloro-3-[[2-oxo-2-(propylamino)ethyl]amino]benzoate
CID 108992829
methyl 4-chloro-3-[[2-[[2-(4-fluorophenyl)acetyl]amino]acetyl]amino]benzoate
CID 113000016
2-(4-chloro-2-methylanilino)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 37476152
N-[2-(4-fluorophenyl)ethyl]-2-[2-methoxy-5-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 86864013
methyl 4-chloro-3-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate
CID 108992903
4-fluoro-N-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]benzamide
CID 27548793
methyl 4-chloro-3-[[2-(2-phenylethylamino)acetyl]amino]benzoate
CID 108999940
methyl 4-chloro-3-[[2-(2-methoxyanilino)-2-oxoethyl]amino]benzoate
CID 109009027
methyl 4-chloro-3-[[3-[2-(2-methoxyphenyl)ethylamino]-3-oxopropyl]amino]benzoate
CID 109025317
methyl 4-[2-[(2-chloroacetyl)amino]ethyl]benzoate
CID 68756324

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]benzoate (CID 109000570) is methyl 4-chloro-3-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NCC(=O)NCCc2ccc(F)cc2)c1.
What is the InChIKey of methyl 4-chloro-3-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]benzoate?
The InChIKey is MEHSHAIFSIGTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O3/c1-25-18(24)13-4-7-15(19)16(10-13)22-11-17(23)21-9-8-12-2-5-14(20)6-3-12/h2-7,10,22H,8-9,11H2,1H3,(H,21,23).
What are the key properties of methyl 4-chloro-3-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]benzoate?
methyl 4-chloro-3-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]benzoate has a molecular weight of 364.80 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 109000570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).