[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(tetrazol-1-yl)benzoate

C20H21N5O3 — CID 7399515

IUPAC[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(tetrazol-1-yl)benzoate
SMILESCc1cc(C)c(NC(=O)[C@@H](C)OC(=O)c2ccccc2-n2cnnn2)c(C)c1
InChIInChI=1S/C20H21N5O3/c1-12-9-13(2)18(14(3)10-12)22-19(26)15(4)28-20(27)16-7-5-6-8-17(16)25-11-21-23-24-25/h5-11,15H,1-4H3,(H,22,26)/t15-/m1/s1
InChIKeyVYJVROXCBBCHJW-OAHLLOKOSA-N
MW379.42 g/mol
LogP2.77
Rot. Bonds5

About [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(tetrazol-1-yl)benzoate

[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(tetrazol-1-yl)benzoate (PubChem CID 7399515) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(tetrazol-1-yl)benzoate
PubChem CID7399515
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(tetrazol-1-yl)benzoate
SMILESCc1cc(C)c(NC(=O)[C@@H](C)OC(=O)c2ccccc2-n2cnnn2)c(C)c1
InChIInChI=1S/C20H21N5O3/c1-12-9-13(2)18(14(3)10-12)22-19(26)15(4)28-20(27)16-7-5-6-8-17(16)25-11-21-23-24-25/h5-11,15H,1-4H3,(H,22,26)/t15-/m1/s1
InChIKeyVYJVROXCBBCHJW-OAHLLOKOSA-N
XLogP2.77
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate
CID 42899893
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-methylbenzoate
CID 5101564
[(1R)-1-(4-methylphenyl)ethyl] 2-(tetrazol-1-yl)benzoate
CID 26667640
[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate
CID 7261397
[1-oxo-1-(4-piperidin-1-ylsulfonylanilino)propan-2-yl] 2-(tetrazol-1-yl)benzoate
CID 42899900
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927263
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate
CID 7399486
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-ethoxybenzoate
CID 8607141
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 7468232
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate
CID 25492810
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-hydroxybenzoate
CID 2624914
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate
CID 7399391

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(tetrazol-1-yl)benzoate?
The IUPAC name of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(tetrazol-1-yl)benzoate (CID 7399515) is [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(tetrazol-1-yl)benzoate?
The canonical SMILES for [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(tetrazol-1-yl)benzoate is Cc1cc(C)c(NC(=O)[C@@H](C)OC(=O)c2ccccc2-n2cnnn2)c(C)c1.
What is the InChIKey of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(tetrazol-1-yl)benzoate?
The InChIKey is VYJVROXCBBCHJW-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-12-9-13(2)18(14(3)10-12)22-19(26)15(4)28-20(27)16-7-5-6-8-17(16)25-11-21-23-24-25/h5-11,15H,1-4H3,(H,22,26)/t15-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(tetrazol-1-yl)benzoate?
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(tetrazol-1-yl)benzoate has a molecular weight of 379.42 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 7399515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).