methyl 5-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-2,4-difluorobenzoate

C18H17BrF2N2O3 — CID 47024993

IUPACmethyl 5-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NCC(=O)NC(C)c2ccc(Br)cc2)c(F)cc1F
InChIInChI=1S/C18H17BrF2N2O3/c1-10(11-3-5-12(19)6-4-11)23-17(24)9-22-16-7-13(18(25)26-2)14(20)8-15(16)21/h3-8,10,22H,9H2,1-2H3,(H,23,24)
InChIKeyOGRUTHPLWXJCAA-UHFFFAOYSA-N
MW427.25 g/mol
LogP3.80
Rot. Bonds6

About methyl 5-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-2,4-difluorobenzoate

methyl 5-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-2,4-difluorobenzoate (PubChem CID 47024993) has the molecular formula C18H17BrF2N2O3 and a molecular weight of 427.25 g/mol. Its IUPAC name is methyl 5-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-2,4-difluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-2,4-difluorobenzoate
PubChem CID47024993
Molecular FormulaC18H17BrF2N2O3
Molecular Weight427.25 g/mol
Exact Mass426.04
IUPAC Namemethyl 5-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NCC(=O)NC(C)c2ccc(Br)cc2)c(F)cc1F
InChIInChI=1S/C18H17BrF2N2O3/c1-10(11-3-5-12(19)6-4-11)23-17(24)9-22-16-7-13(18(25)26-2)14(20)8-15(16)21/h3-8,10,22H,9H2,1-2H3,(H,23,24)
InChIKeyOGRUTHPLWXJCAA-UHFFFAOYSA-N
XLogP3.80
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.25
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 5-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-2,4-difluorobenzoate with MolForge

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Related Compounds

methyl 2,4-difluoro-5-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate
CID 78862242
methyl 5-[[2-(dimethylamino)-2-oxoethyl]amino]-2,4-difluorobenzoate
CID 78860654
methyl 5-[(3-bromophenyl)methylamino]-2,4-difluorobenzoate
CID 43731407
methyl 3-[[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]amino]-4-methylbenzoate
CID 32901512
3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid
CID 62232239
methyl 5-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]amino]-2,4-difluorobenzoate
CID 47024991
2-(5-bromo-2-fluoroanilino)-N-(1-methoxypropan-2-yl)acetamide
CID 54957373
2-(4-bromo-2-fluoroanilino)-N-(1-methoxypropan-2-yl)acetamide
CID 51252744
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]acetamide
CID 9369318
methyl 2,4-difluoro-5-(1-thiophen-3-ylethylamino)benzoate
CID 62091574
methyl 2-[1-(4-bromophenyl)ethylamino]-5-chlorobenzoate
CID 43678801
N-[1-(4-bromophenyl)ethyl]-2-(4-fluorophenyl)acetamide
CID 47097775

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-2,4-difluorobenzoate?
The IUPAC name of methyl 5-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-2,4-difluorobenzoate (CID 47024993) is methyl 5-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-2,4-difluorobenzoate.
What is the SMILES notation for methyl 5-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-2,4-difluorobenzoate?
The canonical SMILES for methyl 5-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-2,4-difluorobenzoate is COC(=O)c1cc(NCC(=O)NC(C)c2ccc(Br)cc2)c(F)cc1F.
What is the InChIKey of methyl 5-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-2,4-difluorobenzoate?
The InChIKey is OGRUTHPLWXJCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF2N2O3/c1-10(11-3-5-12(19)6-4-11)23-17(24)9-22-16-7-13(18(25)26-2)14(20)8-15(16)21/h3-8,10,22H,9H2,1-2H3,(H,23,24).
What are the key properties of methyl 5-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-2,4-difluorobenzoate?
methyl 5-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-2,4-difluorobenzoate has a molecular weight of 427.25 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-2,4-difluorobenzoate is sourced from PubChem (CID 47024993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).