[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate

C19H17N5O4 — CID 16615029

IUPAC[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
SMILESCC(=O)c1cccc(NC(=O)C(C)OC(=O)c2ccc(-n3cnnn3)cc2)c1
InChIInChI=1S/C19H17N5O4/c1-12(25)15-4-3-5-16(10-15)21-18(26)13(2)28-19(27)14-6-8-17(9-7-14)24-11-20-22-23-24/h3-11,13H,1-2H3,(H,21,26)
InChIKeyYNBWJMIGZLHPAW-UHFFFAOYSA-N
MW379.38 g/mol
LogP2.05
Rot. Bonds6

About [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate

[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate (PubChem CID 16615029) has the molecular formula C19H17N5O4 and a molecular weight of 379.38 g/mol. Its IUPAC name is [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
PubChem CID16615029
Molecular FormulaC19H17N5O4
Molecular Weight379.38 g/mol
Exact Mass379.13
IUPAC Name[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
SMILESCC(=O)c1cccc(NC(=O)C(C)OC(=O)c2ccc(-n3cnnn3)cc2)c1
InChIInChI=1S/C19H17N5O4/c1-12(25)15-4-3-5-16(10-15)21-18(26)13(2)28-19(27)14-6-8-17(9-7-14)24-11-20-22-23-24/h3-11,13H,1-2H3,(H,21,26)
InChIKeyYNBWJMIGZLHPAW-UHFFFAOYSA-N
XLogP2.05
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
The IUPAC name of [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate (CID 16615029) is [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate is CC(=O)c1cccc(NC(=O)C(C)OC(=O)c2ccc(-n3cnnn3)cc2)c1.
What is the InChIKey of [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
The InChIKey is YNBWJMIGZLHPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4/c1-12(25)15-4-3-5-16(10-15)21-18(26)13(2)28-19(27)14-6-8-17(9-7-14)24-11-20-22-23-24/h3-11,13H,1-2H3,(H,21,26).
What are the key properties of [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate has a molecular weight of 379.38 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 16615029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).