(1-anilino-1-oxopropan-2-yl) 3-(tetrazol-1-yl)benzoate

C17H15N5O3 — CID 18081042

IUPAC(1-anilino-1-oxopropan-2-yl) 3-(tetrazol-1-yl)benzoate
SMILESCC(OC(=O)c1cccc(-n2cnnn2)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C17H15N5O3/c1-12(16(23)19-14-7-3-2-4-8-14)25-17(24)13-6-5-9-15(10-13)22-11-18-20-21-22/h2-12H,1H3,(H,19,23)
InChIKeyICCHHKNVIJBMCN-UHFFFAOYSA-N
MW337.34 g/mol
LogP1.85
Rot. Bonds5

About (1-anilino-1-oxopropan-2-yl) 3-(tetrazol-1-yl)benzoate

(1-anilino-1-oxopropan-2-yl) 3-(tetrazol-1-yl)benzoate (PubChem CID 18081042) has the molecular formula C17H15N5O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is (1-anilino-1-oxopropan-2-yl) 3-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name(1-anilino-1-oxopropan-2-yl) 3-(tetrazol-1-yl)benzoate
PubChem CID18081042
Molecular FormulaC17H15N5O3
Molecular Weight337.34 g/mol
Exact Mass337.12
IUPAC Name(1-anilino-1-oxopropan-2-yl) 3-(tetrazol-1-yl)benzoate
SMILESCC(OC(=O)c1cccc(-n2cnnn2)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C17H15N5O3/c1-12(16(23)19-14-7-3-2-4-8-14)25-17(24)13-6-5-9-15(10-13)22-11-18-20-21-22/h2-12H,1H3,(H,19,23)
InChIKeyICCHHKNVIJBMCN-UHFFFAOYSA-N
XLogP1.85
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate
CID 41194315
(2S)-N-phenyl-2-[3-(tetrazol-1-yl)phenoxy]propanamide
CID 7705759
[(2R)-1-oxo-1-phenylpropan-2-yl] 3-(tetrazol-1-yl)benzoate
CID 30825028
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 2668604
[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 42979596
(1-anilino-1-oxopropan-2-yl) 3-hydroxybenzoate
CID 24687453
(2S)-N-(4-fluorophenyl)-2-[3-(tetrazol-1-yl)phenoxy]propanamide
CID 7705781
N-(4-methoxyphenyl)-2-[3-(tetrazol-1-yl)phenoxy]propanamide
CID 91204947
(2R)-2-amino-N-[3-(tetrazol-1-yl)phenyl]propanamide
CID 54991235
(2R)-N-(3-chlorophenyl)-2-[3-(tetrazol-1-yl)phenoxy]propanamide
CID 7705700
[(2R)-1-anilino-1-oxopropan-2-yl] 3-fluorobenzoate
CID 2523840
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate
CID 42899893

Frequently Asked Questions

What is the IUPAC name of (1-anilino-1-oxopropan-2-yl) 3-(tetrazol-1-yl)benzoate?
The IUPAC name of (1-anilino-1-oxopropan-2-yl) 3-(tetrazol-1-yl)benzoate (CID 18081042) is (1-anilino-1-oxopropan-2-yl) 3-(tetrazol-1-yl)benzoate.
What is the SMILES notation for (1-anilino-1-oxopropan-2-yl) 3-(tetrazol-1-yl)benzoate?
The canonical SMILES for (1-anilino-1-oxopropan-2-yl) 3-(tetrazol-1-yl)benzoate is CC(OC(=O)c1cccc(-n2cnnn2)c1)C(=O)Nc1ccccc1.
What is the InChIKey of (1-anilino-1-oxopropan-2-yl) 3-(tetrazol-1-yl)benzoate?
The InChIKey is ICCHHKNVIJBMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3/c1-12(16(23)19-14-7-3-2-4-8-14)25-17(24)13-6-5-9-15(10-13)22-11-18-20-21-22/h2-12H,1H3,(H,19,23).
What are the key properties of (1-anilino-1-oxopropan-2-yl) 3-(tetrazol-1-yl)benzoate?
(1-anilino-1-oxopropan-2-yl) 3-(tetrazol-1-yl)benzoate has a molecular weight of 337.34 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-anilino-1-oxopropan-2-yl) 3-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 18081042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).