methyl 2-[2-(dimethylamino)butanoylamino]-5-fluoro-3-methylbenzoate

C15H21FN2O3 — CID 155692975

IUPACmethyl 2-[2-(dimethylamino)butanoylamino]-5-fluoro-3-methylbenzoate
SMILESCCC(C(=O)Nc1c(C)cc(F)cc1C(=O)OC)N(C)C
InChIInChI=1S/C15H21FN2O3/c1-6-12(18(3)4)14(19)17-13-9(2)7-10(16)8-11(13)15(20)21-5/h7-8,12H,6H2,1-5H3,(H,17,19)
InChIKeyCJTXRRSQUZCWNZ-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.20
Rot. Bonds5

About methyl 2-[2-(dimethylamino)butanoylamino]-5-fluoro-3-methylbenzoate

methyl 2-[2-(dimethylamino)butanoylamino]-5-fluoro-3-methylbenzoate (PubChem CID 155692975) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is methyl 2-[2-(dimethylamino)butanoylamino]-5-fluoro-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[2-(dimethylamino)butanoylamino]-5-fluoro-3-methylbenzoate
PubChem CID155692975
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Namemethyl 2-[2-(dimethylamino)butanoylamino]-5-fluoro-3-methylbenzoate
SMILESCCC(C(=O)Nc1c(C)cc(F)cc1C(=O)OC)N(C)C
InChIInChI=1S/C15H21FN2O3/c1-6-12(18(3)4)14(19)17-13-9(2)7-10(16)8-11(13)15(20)21-5/h7-8,12H,6H2,1-5H3,(H,17,19)
InChIKeyCJTXRRSQUZCWNZ-UHFFFAOYSA-N
XLogP2.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-(dimethylamino)pentanoylamino]-5-methoxy-3-methylbenzoate;yttrium
CID 155692910
[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-trimethylazanium
CID 155693036
diethyl-[1-(4-fluoro-2-methoxycarbonyl-6-methylanilino)-1-oxopropan-2-yl]-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269682
diethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-methylazanium
CID 155693040
methyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]butanoylamino]-3,5-dimethylbenzoate
CID 155115262
dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate
CID 10922200
[1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethylazanium
CID 155693070
2-(dimethylamino)-N-(6-methyl-1,3-benzodioxol-5-yl)butanamide
CID 75519038
5-[1-(2-ethoxycarbonyl-4-fluoro-6-methylanilino)-1-oxobutan-2-yl]iminopentane-1-thiolate;yttrium
CID 155692920
methyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]propanoylamino]benzoate
CID 170269603
ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)pentanoylamino]-5-fluoro-3-methylbenzoate
CID 157472401
[1-(4-fluoro-2,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium
CID 155692415

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(dimethylamino)butanoylamino]-5-fluoro-3-methylbenzoate?
The IUPAC name of methyl 2-[2-(dimethylamino)butanoylamino]-5-fluoro-3-methylbenzoate (CID 155692975) is methyl 2-[2-(dimethylamino)butanoylamino]-5-fluoro-3-methylbenzoate.
What is the SMILES notation for methyl 2-[2-(dimethylamino)butanoylamino]-5-fluoro-3-methylbenzoate?
The canonical SMILES for methyl 2-[2-(dimethylamino)butanoylamino]-5-fluoro-3-methylbenzoate is CCC(C(=O)Nc1c(C)cc(F)cc1C(=O)OC)N(C)C.
What is the InChIKey of methyl 2-[2-(dimethylamino)butanoylamino]-5-fluoro-3-methylbenzoate?
The InChIKey is CJTXRRSQUZCWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-6-12(18(3)4)14(19)17-13-9(2)7-10(16)8-11(13)15(20)21-5/h7-8,12H,6H2,1-5H3,(H,17,19).
What are the key properties of methyl 2-[2-(dimethylamino)butanoylamino]-5-fluoro-3-methylbenzoate?
methyl 2-[2-(dimethylamino)butanoylamino]-5-fluoro-3-methylbenzoate has a molecular weight of 296.34 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(dimethylamino)butanoylamino]-5-fluoro-3-methylbenzoate is sourced from PubChem (CID 155692975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).