ethyl 4-(2,2-dimethylpropanoylamino)-3-methylbenzoate

C15H21NO3 — CID 99771150

IUPACethyl 4-(2,2-dimethylpropanoylamino)-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)(C)C)c(C)c1
InChIInChI=1S/C15H21NO3/c1-6-19-13(17)11-7-8-12(10(2)9-11)16-14(18)15(3,4)5/h7-9H,6H2,1-5H3,(H,16,18)
InChIKeyKTUAGXNUKSFZFM-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.16
Rot. Bonds3

About ethyl 4-(2,2-dimethylpropanoylamino)-3-methylbenzoate

ethyl 4-(2,2-dimethylpropanoylamino)-3-methylbenzoate (PubChem CID 99771150) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is ethyl 4-(2,2-dimethylpropanoylamino)-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-(2,2-dimethylpropanoylamino)-3-methylbenzoate
PubChem CID99771150
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nameethyl 4-(2,2-dimethylpropanoylamino)-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)(C)C)c(C)c1
InChIInChI=1S/C15H21NO3/c1-6-19-13(17)11-7-8-12(10(2)9-11)16-14(18)15(3,4)5/h7-9H,6H2,1-5H3,(H,16,18)
InChIKeyKTUAGXNUKSFZFM-UHFFFAOYSA-N
XLogP3.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[[2-(4-ethylphenyl)acetyl]amino]-3-methylbenzoate
CID 100658596
ethyl 4-[(2-cyanoacetyl)amino]-3-methylbenzoate
CID 83303062
4-(2,2-dimethylpropanoylamino)-N,3-dimethylbenzamide
CID 61215739
4-[(2-amino-2-ethylbutanoyl)amino]-3-methylbenzoic acid
CID 79810418
ethyl 3-amino-4-(tert-butylamino)benzoate
CID 11310913
ethyl 4-[[2-(4-methoxy-3-methylphenyl)acetyl]amino]-3-methylbenzoate
CID 100608391
ethyl 4-[3-(4-fluorophenyl)propanoylamino]-3-methylbenzoate
CID 100648056
methyl 4-[(2-amino-2-cyclopropylpropanoyl)amino]-3-methylbenzoate
CID 60867367
ethyl 3-methyl-4-[[(3R)-1-methylpiperidine-3-carbonyl]amino]benzoate
CID 95397578
4-[[2-(ethylamino)-2-methylpropanoyl]amino]-3-methylbenzoic acid
CID 62834340
ethyl 4-(3-methoxypropylcarbamothioylamino)-3-methylbenzoate
CID 100584212
ethyl 4-[3-(4-methoxyphenyl)propanoylamino]-3-methylbenzoate
CID 100591736

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,2-dimethylpropanoylamino)-3-methylbenzoate?
The IUPAC name of ethyl 4-(2,2-dimethylpropanoylamino)-3-methylbenzoate (CID 99771150) is ethyl 4-(2,2-dimethylpropanoylamino)-3-methylbenzoate.
What is the SMILES notation for ethyl 4-(2,2-dimethylpropanoylamino)-3-methylbenzoate?
The canonical SMILES for ethyl 4-(2,2-dimethylpropanoylamino)-3-methylbenzoate is CCOC(=O)c1ccc(NC(=O)C(C)(C)C)c(C)c1.
What is the InChIKey of ethyl 4-(2,2-dimethylpropanoylamino)-3-methylbenzoate?
The InChIKey is KTUAGXNUKSFZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-6-19-13(17)11-7-8-12(10(2)9-11)16-14(18)15(3,4)5/h7-9H,6H2,1-5H3,(H,16,18).
What are the key properties of ethyl 4-(2,2-dimethylpropanoylamino)-3-methylbenzoate?
ethyl 4-(2,2-dimethylpropanoylamino)-3-methylbenzoate has a molecular weight of 263.34 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,2-dimethylpropanoylamino)-3-methylbenzoate is sourced from PubChem (CID 99771150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).