2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-N-tert-butylacetamide

C12H17N5O2 — CID 115356002

IUPAC2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CNc1ccc(N)c2nonc12
InChIInChI=1S/C12H17N5O2/c1-12(2,3)15-9(18)6-14-8-5-4-7(13)10-11(8)17-19-16-10/h4-5,14H,6,13H2,1-3H3,(H,15,18)
InChIKeyTWCXAGUURMTEDL-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.13
Rot. Bonds3

About 2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-N-tert-butylacetamide

2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-N-tert-butylacetamide (PubChem CID 115356002) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-N-tert-butylacetamide
PubChem CID115356002
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CNc1ccc(N)c2nonc12
InChIInChI=1S/C12H17N5O2/c1-12(2,3)15-9(18)6-14-8-5-4-7(13)10-11(8)17-19-16-10/h4-5,14H,6,13H2,1-3H3,(H,15,18)
InChIKeyTWCXAGUURMTEDL-UHFFFAOYSA-N
XLogP1.13
TPSA106.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-2-methylpropan-2-ol
CID 65103255
2-(2-amino-4-fluoroanilino)-N-tert-butylacetamide
CID 115355980
1-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-4,4-dimethylpentan-2-ol
CID 107150973
4-N-(3-methylbutyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 43518467
2-[(5-amino-6-methyl-2-pyridinyl)amino]-N-tert-butylacetamide
CID 115356046
2-(4-amino-2-iodoanilino)-N-tert-butylacetamide
CID 113293139
1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one
CID 89125533
2-amino-5-[[2-(tert-butylamino)-2-oxoethyl]amino]benzamide
CID 115357122
7-tert-butyl-2,1,3-benzoxadiazol-4-amine
CID 155467850
2-(2-bromoanilino)-N-tert-butylacetamide
CID 28581046
N-tert-butyl-2-(4-carbamothioyl-2,3-difluoroanilino)acetamide
CID 107935158
2-(2-amino-6-methylanilino)-N-tert-butylacetamide
CID 115550766

Frequently Asked Questions

What is the IUPAC name of 2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-N-tert-butylacetamide?
The IUPAC name of 2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-N-tert-butylacetamide (CID 115356002) is 2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-N-tert-butylacetamide.
What is the SMILES notation for 2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-N-tert-butylacetamide?
The canonical SMILES for 2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-N-tert-butylacetamide is CC(C)(C)NC(=O)CNc1ccc(N)c2nonc12.
What is the InChIKey of 2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-N-tert-butylacetamide?
The InChIKey is TWCXAGUURMTEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-12(2,3)15-9(18)6-14-8-5-4-7(13)10-11(8)17-19-16-10/h4-5,14H,6,13H2,1-3H3,(H,15,18).
What are the key properties of 2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-N-tert-butylacetamide?
2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-N-tert-butylacetamide has a molecular weight of 263.30 g/mol, XLogP of 1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-N-tert-butylacetamide is sourced from PubChem (CID 115356002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).