methyl 3-(2-ethylbutanoylamino)benzoate

C14H19NO3 — CID 43404089

IUPACmethyl 3-(2-ethylbutanoylamino)benzoate
SMILESCCC(CC)C(=O)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C14H19NO3/c1-4-10(5-2)13(16)15-12-8-6-7-11(9-12)14(17)18-3/h6-10H,4-5H2,1-3H3,(H,15,16)
InChIKeyMSNUWFHSMSVPHC-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.85
Rot. Bonds5

About methyl 3-(2-ethylbutanoylamino)benzoate

methyl 3-(2-ethylbutanoylamino)benzoate (PubChem CID 43404089) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl 3-(2-ethylbutanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-ethylbutanoylamino)benzoate
PubChem CID43404089
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl 3-(2-ethylbutanoylamino)benzoate
SMILESCCC(CC)C(=O)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C14H19NO3/c1-4-10(5-2)13(16)15-12-8-6-7-11(9-12)14(17)18-3/h6-10H,4-5H2,1-3H3,(H,15,16)
InChIKeyMSNUWFHSMSVPHC-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-benzoylphenyl)-2-ethylbutanamide
CID 974891
methyl 3-[(2,2-difluoroacetyl)amino]benzoate
CID 103600805
methyl 3-(2-bromopropanoylamino)benzoate
CID 52984160
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
methyl 3-(2-methylhexanoylamino)benzoate
CID 114246785
methyl 3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoate
CID 113233668
3-[[3-(2-ethylbutanoylamino)benzoyl]amino]benzoate
CID 6978042
2-ethyl-N-[3-(2-methylpropanoylamino)phenyl]butanamide
CID 21430939
N-(3-acetylphenyl)-2-(aminomethyl)butanamide
CID 65229339
methyl 3-[[ethyl(methyl)carbamoyl]amino]benzoate
CID 78916676
3-amino-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid
CID 64894583
methyl 3-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate
CID 94026950

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-ethylbutanoylamino)benzoate?
The IUPAC name of methyl 3-(2-ethylbutanoylamino)benzoate (CID 43404089) is methyl 3-(2-ethylbutanoylamino)benzoate.
What is the SMILES notation for methyl 3-(2-ethylbutanoylamino)benzoate?
The canonical SMILES for methyl 3-(2-ethylbutanoylamino)benzoate is CCC(CC)C(=O)Nc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-(2-ethylbutanoylamino)benzoate?
The InChIKey is MSNUWFHSMSVPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-10(5-2)13(16)15-12-8-6-7-11(9-12)14(17)18-3/h6-10H,4-5H2,1-3H3,(H,15,16).
What are the key properties of methyl 3-(2-ethylbutanoylamino)benzoate?
methyl 3-(2-ethylbutanoylamino)benzoate has a molecular weight of 249.31 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-ethylbutanoylamino)benzoate is sourced from PubChem (CID 43404089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).