2-[5-(2-aminophenyl)tetrazol-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide

C16H14N6O3 — CID 859093

IUPAC2-[5-(2-aminophenyl)tetrazol-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide
SMILESNc1ccccc1-c1nnn(CC(=O)Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C16H14N6O3/c17-12-4-2-1-3-11(12)16-19-21-22(20-16)8-15(23)18-10-5-6-13-14(7-10)25-9-24-13/h1-7H,8-9,17H2,(H,18,23)
InChIKeyMCESMSKLTOOTKG-UHFFFAOYSA-N
MW338.33 g/mol
LogP1.29
Rot. Bonds4

About 2-[5-(2-aminophenyl)tetrazol-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide

2-[5-(2-aminophenyl)tetrazol-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide (PubChem CID 859093) has the molecular formula C16H14N6O3 and a molecular weight of 338.33 g/mol. Its IUPAC name is 2-[5-(2-aminophenyl)tetrazol-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound Name2-[5-(2-aminophenyl)tetrazol-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide
PubChem CID859093
Molecular FormulaC16H14N6O3
Molecular Weight338.33 g/mol
Exact Mass338.11
IUPAC Name2-[5-(2-aminophenyl)tetrazol-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide
SMILESNc1ccccc1-c1nnn(CC(=O)Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C16H14N6O3/c17-12-4-2-1-3-11(12)16-19-21-22(20-16)8-15(23)18-10-5-6-13-14(7-10)25-9-24-13/h1-7H,8-9,17H2,(H,18,23)
InChIKeyMCESMSKLTOOTKG-UHFFFAOYSA-N
XLogP1.29
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[5-(2-bromophenyl)tetrazol-2-yl]acetamide
CID 7963833
2-[5-(2-acetamidophenyl)tetrazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 3192798
N-(1,3-benzodioxol-5-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 1265779
N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-phenylpropanamide
CID 3192797
N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]pentanamide
CID 43813163
4-tert-butyl-N-[2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide
CID 3192792
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-pyridin-3-yltetrazol-2-yl)acetamide
CID 860932
2-[5-(2-aminophenyl)tetrazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 858734
N-(1,3-benzodioxol-5-yl)-2-[5-(3-ethoxy-4-methoxyphenyl)tetrazol-2-yl]acetamide
CID 8768217
2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-(2-fluorophenyl)acetamide
CID 1080255
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[5-(4-ethylphenyl)tetrazol-2-yl]acetamide
CID 9381448
2-(2-aminophenyl)sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide
CID 859487

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-aminophenyl)tetrazol-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of 2-[5-(2-aminophenyl)tetrazol-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide (CID 859093) is 2-[5-(2-aminophenyl)tetrazol-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for 2-[5-(2-aminophenyl)tetrazol-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for 2-[5-(2-aminophenyl)tetrazol-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide is Nc1ccccc1-c1nnn(CC(=O)Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-[5-(2-aminophenyl)tetrazol-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide?
The InChIKey is MCESMSKLTOOTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O3/c17-12-4-2-1-3-11(12)16-19-21-22(20-16)8-15(23)18-10-5-6-13-14(7-10)25-9-24-13/h1-7H,8-9,17H2,(H,18,23).
What are the key properties of 2-[5-(2-aminophenyl)tetrazol-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide?
2-[5-(2-aminophenyl)tetrazol-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide has a molecular weight of 338.33 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-aminophenyl)tetrazol-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 859093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).