[1-(N-methylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate

C18H17N5O3 — CID 18080463

IUPAC[1-(N-methylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate
SMILESCC(OC(=O)c1cccc(-n2cnnn2)c1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C18H17N5O3/c1-13(17(24)22(2)15-8-4-3-5-9-15)26-18(25)14-7-6-10-16(11-14)23-12-19-20-21-23/h3-13H,1-2H3
InChIKeyUOHZLIUVBLPKBT-UHFFFAOYSA-N
MW351.37 g/mol
LogP1.87
Rot. Bonds5

About [1-(N-methylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate

[1-(N-methylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate (PubChem CID 18080463) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is [1-(N-methylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[1-(N-methylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate
PubChem CID18080463
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name[1-(N-methylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate
SMILESCC(OC(=O)c1cccc(-n2cnnn2)c1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C18H17N5O3/c1-13(17(24)22(2)15-8-4-3-5-9-15)26-18(25)14-7-6-10-16(11-14)23-12-19-20-21-23/h3-13H,1-2H3
InChIKeyUOHZLIUVBLPKBT-UHFFFAOYSA-N
XLogP1.87
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 3-[[4-(tetrazol-1-yl)benzoyl]amino]benzoate
CID 2355810
Phenacyl 2-(tetrazol-1-yl)benzoate
CID 9109824
Methyl 3-(1H-tetrazol-1-yl)benzoate
CID 830989
Propan-2-yl 4-[[3-(tetrazol-1-yl)benzoyl]amino]benzoate
CID 9503432
2-(4-Fluorophenyl)-2-oxoethyl 3-(1H-tetrazol-1-yl)benzoate
CID 16514762
[1-(3-Acetylanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 16615029
[1-(2-Chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate
CID 18080237
[1-(3-Chloroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate
CID 18080722
[2-(4-Bromophenyl)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
CID 24980005
[2-(4-Fluorophenyl)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
CID 24983162
[1-(2-Fluoroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 25162093
1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(tetrazol-1-yl)benzoate
CID 135697682

Frequently Asked Questions

What is the IUPAC name of [1-(N-methylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate?
The IUPAC name of [1-(N-methylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate (CID 18080463) is [1-(N-methylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [1-(N-methylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate?
The canonical SMILES for [1-(N-methylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate is CC(OC(=O)c1cccc(-n2cnnn2)c1)C(=O)N(C)c1ccccc1.
What is the InChIKey of [1-(N-methylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate?
The InChIKey is UOHZLIUVBLPKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-13(17(24)22(2)15-8-4-3-5-9-15)26-18(25)14-7-6-10-16(11-14)23-12-19-20-21-23/h3-13H,1-2H3.
What are the key properties of [1-(N-methylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate?
[1-(N-methylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate has a molecular weight of 351.37 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(N-methylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 18080463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).