methyl 3-(2-methylhexanoylamino)benzoate

C15H21NO3 — CID 114246785

IUPACmethyl 3-(2-methylhexanoylamino)benzoate
SMILESCCCCC(C)C(=O)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C15H21NO3/c1-4-5-7-11(2)14(17)16-13-9-6-8-12(10-13)15(18)19-3/h6,8-11H,4-5,7H2,1-3H3,(H,16,17)
InChIKeyFZDYVCMOJNBBIO-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.24
Rot. Bonds6

About methyl 3-(2-methylhexanoylamino)benzoate

methyl 3-(2-methylhexanoylamino)benzoate (PubChem CID 114246785) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl 3-(2-methylhexanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-methylhexanoylamino)benzoate
PubChem CID114246785
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl 3-(2-methylhexanoylamino)benzoate
SMILESCCCCC(C)C(=O)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C15H21NO3/c1-4-5-7-11(2)14(17)16-13-9-6-8-12(10-13)15(18)19-3/h6,8-11H,4-5,7H2,1-3H3,(H,16,17)
InChIKeyFZDYVCMOJNBBIO-UHFFFAOYSA-N
XLogP3.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[[(2S)-2-methylpentanoyl]amino]benzoate
CID 670808
methyl 3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoate
CID 113233668
methyl 3-(2-ethylbutanoylamino)benzoate
CID 43404089
methyl 3-(2-bromopropanoylamino)benzoate
CID 52984160
dimethyl 5-(2-methylpentanoylamino)benzene-1,3-dicarboxylate
CID 2888853
methyl 3-[(2,2-difluoroacetyl)amino]benzoate
CID 103600805
methyl 3-(decanoylamino)benzoate
CID 142485980
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
methyl 3-(2-methylsulfonylpropanoylamino)benzoate
CID 113223100
methyl 3-(2-phenylpropanoylamino)benzoate
CID 104916705
methyl 3-(butylcarbamothioylamino)benzoate
CID 17265371
methyl 3-[(2-amino-4-methoxybutanoyl)amino]benzoate
CID 62475767

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methylhexanoylamino)benzoate?
The IUPAC name of methyl 3-(2-methylhexanoylamino)benzoate (CID 114246785) is methyl 3-(2-methylhexanoylamino)benzoate.
What is the SMILES notation for methyl 3-(2-methylhexanoylamino)benzoate?
The canonical SMILES for methyl 3-(2-methylhexanoylamino)benzoate is CCCCC(C)C(=O)Nc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-(2-methylhexanoylamino)benzoate?
The InChIKey is FZDYVCMOJNBBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-4-5-7-11(2)14(17)16-13-9-6-8-12(10-13)15(18)19-3/h6,8-11H,4-5,7H2,1-3H3,(H,16,17).
What are the key properties of methyl 3-(2-methylhexanoylamino)benzoate?
methyl 3-(2-methylhexanoylamino)benzoate has a molecular weight of 263.34 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methylhexanoylamino)benzoate is sourced from PubChem (CID 114246785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).