methyl 4-acetamido-2-(3-methylbutoxy)benzoate

C15H21NO4 — CID 44576528

IUPACmethyl 4-acetamido-2-(3-methylbutoxy)benzoate
SMILESCOC(=O)c1ccc(NC(C)=O)cc1OCCC(C)C
InChIInChI=1S/C15H21NO4/c1-10(2)7-8-20-14-9-12(16-11(3)17)5-6-13(14)15(18)19-4/h5-6,9-10H,7-8H2,1-4H3,(H,16,17)
InChIKeyOUUPBBSOAHBMIA-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.86
Rot. Bonds6

About methyl 4-acetamido-2-(3-methylbutoxy)benzoate

methyl 4-acetamido-2-(3-methylbutoxy)benzoate (PubChem CID 44576528) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 4-acetamido-2-(3-methylbutoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-acetamido-2-(3-methylbutoxy)benzoate
PubChem CID44576528
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl 4-acetamido-2-(3-methylbutoxy)benzoate
SMILESCOC(=O)c1ccc(NC(C)=O)cc1OCCC(C)C
InChIInChI=1S/C15H21NO4/c1-10(2)7-8-20-14-9-12(16-11(3)17)5-6-13(14)15(18)19-4/h5-6,9-10H,7-8H2,1-4H3,(H,16,17)
InChIKeyOUUPBBSOAHBMIA-UHFFFAOYSA-N
XLogP2.86
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-acetamido-2-(cyclohexylmethoxy)benzoate
CID 141315431
N-(3,4-dimethoxyphenyl)-2-(3-methylbutoxy)benzamide
CID 54781407
methyl 2-methoxy-4-(2-methylpropylamino)benzoate
CID 83295320
methyl 3-[4-(3-methylbutoxy)anilino]-3-oxopropanoate
CID 28638022
4-amino-N-[4-methyl-3-(3-methylbutoxy)phenyl]pentanamide
CID 120563196
N-(4-methoxyphenyl)-2-(3-methylbutoxy)benzamide
CID 4943415
[4-[4-(methylamino)phenoxy]carbonylphenyl] 2-methoxy-4-(3-methylbutoxy)benzoate
CID 59030055
2-(3-methylbutoxy)ethyl 5-acetamido-2-fluorobenzoate
CID 60568176
1-(1-hydroxypropan-2-yl)-3-[4-methyl-3-(3-methylbutoxy)phenyl]urea
CID 111443385
N-(4-acetyl-3-methoxyphenyl)acetamide
CID 13221159
5-bromo-N-[4-(2-methoxyethoxy)phenyl]-2-(3-methylbutoxy)benzamide
CID 17350835
methyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178604

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetamido-2-(3-methylbutoxy)benzoate?
The IUPAC name of methyl 4-acetamido-2-(3-methylbutoxy)benzoate (CID 44576528) is methyl 4-acetamido-2-(3-methylbutoxy)benzoate.
What is the SMILES notation for methyl 4-acetamido-2-(3-methylbutoxy)benzoate?
The canonical SMILES for methyl 4-acetamido-2-(3-methylbutoxy)benzoate is COC(=O)c1ccc(NC(C)=O)cc1OCCC(C)C.
What is the InChIKey of methyl 4-acetamido-2-(3-methylbutoxy)benzoate?
The InChIKey is OUUPBBSOAHBMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10(2)7-8-20-14-9-12(16-11(3)17)5-6-13(14)15(18)19-4/h5-6,9-10H,7-8H2,1-4H3,(H,16,17).
What are the key properties of methyl 4-acetamido-2-(3-methylbutoxy)benzoate?
methyl 4-acetamido-2-(3-methylbutoxy)benzoate has a molecular weight of 279.34 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetamido-2-(3-methylbutoxy)benzoate is sourced from PubChem (CID 44576528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).