[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate

C19H18N6O4 — CID 24671758

IUPAC[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccc(-n3cnnn3)cc2)cc1
InChIInChI=1S/C19H18N6O4/c1-12(18(27)22-16-7-5-15(6-8-16)21-13(2)26)29-19(28)14-3-9-17(10-4-14)25-11-20-23-24-25/h3-12H,1-2H3,(H,21,26)(H,22,27)
InChIKeyHDIQGKZTCQYBCR-UHFFFAOYSA-N
MW394.39 g/mol
LogP1.80
Rot. Bonds6

About [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate (PubChem CID 24671758) has the molecular formula C19H18N6O4 and a molecular weight of 394.39 g/mol. Its IUPAC name is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
PubChem CID24671758
Molecular FormulaC19H18N6O4
Molecular Weight394.39 g/mol
Exact Mass394.14
IUPAC Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccc(-n3cnnn3)cc2)cc1
InChIInChI=1S/C19H18N6O4/c1-12(18(27)22-16-7-5-15(6-8-16)21-13(2)26)29-19(28)14-3-9-17(10-4-14)25-11-20-23-24-25/h3-12H,1-2H3,(H,21,26)(H,22,27)
InChIKeyHDIQGKZTCQYBCR-UHFFFAOYSA-N
XLogP1.80
TPSA128.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
The IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate (CID 24671758) is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate is CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccc(-n3cnnn3)cc2)cc1.
What is the InChIKey of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
The InChIKey is HDIQGKZTCQYBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O4/c1-12(18(27)22-16-7-5-15(6-8-16)21-13(2)26)29-19(28)14-3-9-17(10-4-14)25-11-20-23-24-25/h3-12H,1-2H3,(H,21,26)(H,22,27).
What are the key properties of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate has a molecular weight of 394.39 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 24671758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).