methyl 2-methyl-5-[2-(2-methylpropanoylamino)phenyl]benzoate

C19H21NO3 — CID 141290773

IUPACmethyl 2-methyl-5-[2-(2-methylpropanoylamino)phenyl]benzoate
SMILESCOC(=O)c1cc(-c2ccccc2NC(=O)C(C)C)ccc1C
InChIInChI=1S/C19H21NO3/c1-12(2)18(21)20-17-8-6-5-7-15(17)14-10-9-13(3)16(11-14)19(22)23-4/h5-12H,1-4H3,(H,20,21)
InChIKeyLAIFAUJREUKHKD-UHFFFAOYSA-N
MW311.38 g/mol
LogP4.04
Rot. Bonds4

About methyl 2-methyl-5-[2-(2-methylpropanoylamino)phenyl]benzoate

methyl 2-methyl-5-[2-(2-methylpropanoylamino)phenyl]benzoate (PubChem CID 141290773) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is methyl 2-methyl-5-[2-(2-methylpropanoylamino)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[2-(2-methylpropanoylamino)phenyl]benzoate
PubChem CID141290773
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Namemethyl 2-methyl-5-[2-(2-methylpropanoylamino)phenyl]benzoate
SMILESCOC(=O)c1cc(-c2ccccc2NC(=O)C(C)C)ccc1C
InChIInChI=1S/C19H21NO3/c1-12(2)18(21)20-17-8-6-5-7-15(17)14-10-9-13(3)16(11-14)19(22)23-4/h5-12H,1-4H3,(H,20,21)
InChIKeyLAIFAUJREUKHKD-UHFFFAOYSA-N
XLogP4.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 115532221
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methyl 5-[4-(hydroxymethyl)phenyl]-2-methylbenzoate
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methyl 2-[4-(2-methylpropanoylamino)anilino]benzoate
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(2S)-2-(2,5-dimethylphenoxy)-N-(2-phenylphenyl)propanamide
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methyl 2-[3-[2-(fluoroamino)-2-oxoethyl]-4-methylphenyl]benzoate
CID 140831551
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 5-chloro-2-methoxybenzoate
CID 7582150
2-methyl-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanamide
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methyl 2-[[4-(2-methylphenyl)benzoyl]amino]benzoate
CID 58981232
2-(2-methylpropanoylamino)-N-propan-2-ylbenzamide
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CID 953068

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[2-(2-methylpropanoylamino)phenyl]benzoate?
The IUPAC name of methyl 2-methyl-5-[2-(2-methylpropanoylamino)phenyl]benzoate (CID 141290773) is methyl 2-methyl-5-[2-(2-methylpropanoylamino)phenyl]benzoate.
What is the SMILES notation for methyl 2-methyl-5-[2-(2-methylpropanoylamino)phenyl]benzoate?
The canonical SMILES for methyl 2-methyl-5-[2-(2-methylpropanoylamino)phenyl]benzoate is COC(=O)c1cc(-c2ccccc2NC(=O)C(C)C)ccc1C.
What is the InChIKey of methyl 2-methyl-5-[2-(2-methylpropanoylamino)phenyl]benzoate?
The InChIKey is LAIFAUJREUKHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-12(2)18(21)20-17-8-6-5-7-15(17)14-10-9-13(3)16(11-14)19(22)23-4/h5-12H,1-4H3,(H,20,21).
What are the key properties of methyl 2-methyl-5-[2-(2-methylpropanoylamino)phenyl]benzoate?
methyl 2-methyl-5-[2-(2-methylpropanoylamino)phenyl]benzoate has a molecular weight of 311.38 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[2-(2-methylpropanoylamino)phenyl]benzoate is sourced from PubChem (CID 141290773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).