6-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-1,3-benzodioxole-5-carboxamide

C13H17N3O4 — CID 106095397

IUPAC6-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCC(C)(CC(N)=O)NC(=O)c1cc2c(cc1N)OCO2
InChIInChI=1S/C13H17N3O4/c1-13(2,5-11(15)17)16-12(18)7-3-9-10(4-8(7)14)20-6-19-9/h3-4H,5-6,14H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyITTDXQIDBXMGBZ-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.38
Rot. Bonds4

About 6-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-1,3-benzodioxole-5-carboxamide

6-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 106095397) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 6-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID106095397
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name6-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCC(C)(CC(N)=O)NC(=O)c1cc2c(cc1N)OCO2
InChIInChI=1S/C13H17N3O4/c1-13(2,5-11(15)17)16-12(18)7-3-9-10(4-8(7)14)20-6-19-9/h3-4H,5-6,14H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyITTDXQIDBXMGBZ-UHFFFAOYSA-N
XLogP0.38
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543329
6-amino-N-(2-amino-2-oxoethyl)-1,3-benzodioxole-5-carboxamide
CID 103542763
6-amino-N-(3,3-dimethylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543392
6-amino-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzodioxole-5-carboxamide
CID 103543266
methyl 3-[(6-amino-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate
CID 107211617
6-amino-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzodioxole-5-carboxamide
CID 103543515
6-amino-N-(1-hydroxypentan-3-yl)-1,3-benzodioxole-5-carboxamide
CID 103543432
6-amino-N-(4-hydroxy-3-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543416
6-amino-N-(4-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543193
5-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-(dimethylamino)benzamide
CID 106095375
3,3-dimethylbutyl 6-amino-1,3-benzodioxole-5-carboxylate
CID 103543579
6-amino-N-[(E)-pent-3-enyl]-1,3-benzodioxole-5-carboxamide
CID 103543395

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 6-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-1,3-benzodioxole-5-carboxamide (CID 106095397) is 6-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 6-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 6-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-1,3-benzodioxole-5-carboxamide is CC(C)(CC(N)=O)NC(=O)c1cc2c(cc1N)OCO2.
What is the InChIKey of 6-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is ITTDXQIDBXMGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-13(2,5-11(15)17)16-12(18)7-3-9-10(4-8(7)14)20-6-19-9/h3-4H,5-6,14H2,1-2H3,(H2,15,17)(H,16,18).
What are the key properties of 6-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-1,3-benzodioxole-5-carboxamide?
6-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 279.30 g/mol, XLogP of 0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 106095397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).