methyl 2,4-difluoro-5-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate

C15H20F2N2O3 — CID 78862242

IUPACmethyl 2,4-difluoro-5-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1cc(NCC(=O)NC(C)C(C)C)c(F)cc1F
InChIInChI=1S/C15H20F2N2O3/c1-8(2)9(3)19-14(20)7-18-13-5-10(15(21)22-4)11(16)6-12(13)17/h5-6,8-9,18H,7H2,1-4H3,(H,19,20)
InChIKeySWEHXPNNPJBMLI-UHFFFAOYSA-N
MW314.33 g/mol
LogP2.32
Rot. Bonds6

About methyl 2,4-difluoro-5-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate

methyl 2,4-difluoro-5-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate (PubChem CID 78862242) has the molecular formula C15H20F2N2O3 and a molecular weight of 314.33 g/mol. Its IUPAC name is methyl 2,4-difluoro-5-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2,4-difluoro-5-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate
PubChem CID78862242
Molecular FormulaC15H20F2N2O3
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Namemethyl 2,4-difluoro-5-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1cc(NCC(=O)NC(C)C(C)C)c(F)cc1F
InChIInChI=1S/C15H20F2N2O3/c1-8(2)9(3)19-14(20)7-18-13-5-10(15(21)22-4)11(16)6-12(13)17/h5-6,8-9,18H,7H2,1-4H3,(H,19,20)
InChIKeySWEHXPNNPJBMLI-UHFFFAOYSA-N
XLogP2.32
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2,4-difluoro-5-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-fluoro-3-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate
CID 86930911
methyl 5-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-2,4-difluorobenzoate
CID 47024993
2-(5-bromo-2,4-difluoroanilino)-N-(3-methylbutan-2-yl)acetamide
CID 102847113
methyl 5-[[2-(dimethylamino)-2-oxoethyl]amino]-2,4-difluorobenzoate
CID 78860654
methyl 2-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate
CID 47122957
methyl 2,4-difluoro-5-(propan-2-ylamino)benzoate
CID 43731464
methyl 5-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]amino]-2,4-difluorobenzoate
CID 47024991
methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate
CID 139215222
methyl 2,4-difluoro-5-(pentan-2-ylamino)benzoate
CID 43731449
methyl 5-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2,4-difluorobenzoate
CID 65225371
methyl 2-amino-4-fluoro-5-(2,3,3-trimethylbutylamino)benzoate
CID 83146930
methyl 5-(2-chloropropanoylamino)-2,4-difluorobenzoate
CID 43347118

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-difluoro-5-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 2,4-difluoro-5-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate (CID 78862242) is methyl 2,4-difluoro-5-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 2,4-difluoro-5-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 2,4-difluoro-5-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate is COC(=O)c1cc(NCC(=O)NC(C)C(C)C)c(F)cc1F.
What is the InChIKey of methyl 2,4-difluoro-5-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate?
The InChIKey is SWEHXPNNPJBMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O3/c1-8(2)9(3)19-14(20)7-18-13-5-10(15(21)22-4)11(16)6-12(13)17/h5-6,8-9,18H,7H2,1-4H3,(H,19,20).
What are the key properties of methyl 2,4-difluoro-5-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate?
methyl 2,4-difluoro-5-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate has a molecular weight of 314.33 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-difluoro-5-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 78862242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).