methyl 4-methyl-3-(pentanoylamino)benzoate

C14H19NO3 — CID 8920189

IUPACmethyl 4-methyl-3-(pentanoylamino)benzoate
SMILESCCCCC(=O)Nc1cc(C(=O)OC)ccc1C
InChIInChI=1S/C14H19NO3/c1-4-5-6-13(16)15-12-9-11(14(17)18-3)8-7-10(12)2/h7-9H,4-6H2,1-3H3,(H,15,16)
InChIKeyBBCHVKRELXSXIJ-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.91
Rot. Bonds5

About methyl 4-methyl-3-(pentanoylamino)benzoate

methyl 4-methyl-3-(pentanoylamino)benzoate (PubChem CID 8920189) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl 4-methyl-3-(pentanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-(pentanoylamino)benzoate
PubChem CID8920189
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl 4-methyl-3-(pentanoylamino)benzoate
SMILESCCCCC(=O)Nc1cc(C(=O)OC)ccc1C
InChIInChI=1S/C14H19NO3/c1-4-5-6-13(16)15-12-9-11(14(17)18-3)8-7-10(12)2/h7-9H,4-6H2,1-3H3,(H,15,16)
InChIKeyBBCHVKRELXSXIJ-UHFFFAOYSA-N
XLogP2.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(4-hydroxybutanoylamino)-4-methylbenzoate
CID 79204686
methyl 3-[3-(ethylamino)propanoylamino]-4-methylbenzoate
CID 62833574
methyl 3,4-bis(tetradecanoylamino)benzoate
CID 154194346
methyl 4-methyl-3-(4-phenoxybutanoylamino)benzoate
CID 2673216
dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate
CID 4686078
methyl 4-fluoro-3-(hexanoylamino)benzoate
CID 78840494
methyl 4-methyl-3-(4-phenylsulfanylbutanoylamino)benzoate
CID 18279293
dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate
CID 4183842
4-methyl-3-(octadecanoylamino)benzoic acid
CID 12800027
methyl 3-(hexylamino)-4-methylbenzoate
CID 43228580
methyl 3-(ethoxycarbonylamino)-4-methylbenzoate
CID 3309818
N-(5-iodo-2-methylphenyl)pentanamide
CID 130168054

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-(pentanoylamino)benzoate?
The IUPAC name of methyl 4-methyl-3-(pentanoylamino)benzoate (CID 8920189) is methyl 4-methyl-3-(pentanoylamino)benzoate.
What is the SMILES notation for methyl 4-methyl-3-(pentanoylamino)benzoate?
The canonical SMILES for methyl 4-methyl-3-(pentanoylamino)benzoate is CCCCC(=O)Nc1cc(C(=O)OC)ccc1C.
What is the InChIKey of methyl 4-methyl-3-(pentanoylamino)benzoate?
The InChIKey is BBCHVKRELXSXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-5-6-13(16)15-12-9-11(14(17)18-3)8-7-10(12)2/h7-9H,4-6H2,1-3H3,(H,15,16).
What are the key properties of methyl 4-methyl-3-(pentanoylamino)benzoate?
methyl 4-methyl-3-(pentanoylamino)benzoate has a molecular weight of 249.31 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-(pentanoylamino)benzoate is sourced from PubChem (CID 8920189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).