6-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-benzodioxole-5-carboxamide

C12H16N2O5 — CID 103543329

IUPAC6-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCC(CO)(CO)NC(=O)c1cc2c(cc1N)OCO2
InChIInChI=1S/C12H16N2O5/c1-12(4-15,5-16)14-11(17)7-2-9-10(3-8(7)13)19-6-18-9/h2-3,15-16H,4-6,13H2,1H3,(H,14,17)
InChIKeyVPSUNOSUQGJTOV-UHFFFAOYSA-N
MW268.27 g/mol
LogP-0.53
Rot. Bonds4

About 6-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-benzodioxole-5-carboxamide

6-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 103543329) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 6-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID103543329
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name6-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCC(CO)(CO)NC(=O)c1cc2c(cc1N)OCO2
InChIInChI=1S/C12H16N2O5/c1-12(4-15,5-16)14-11(17)7-2-9-10(3-8(7)13)19-6-18-9/h2-3,15-16H,4-6,13H2,1H3,(H,14,17)
InChIKeyVPSUNOSUQGJTOV-UHFFFAOYSA-N
XLogP-0.53
TPSA114.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 106095397
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
6-amino-N-(4-hydroxy-3-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543416
6-amino-N-(2-amino-2-oxoethyl)-1,3-benzodioxole-5-carboxamide
CID 103542763
6-amino-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzodioxole-5-carboxamide
CID 103543515
6-amino-N-(2,3-dihydroxypropyl)-1,3-benzodioxole-5-carboxamide
CID 103543245
6-amino-N-(1-hydroxypentan-3-yl)-1,3-benzodioxole-5-carboxamide
CID 103543432
6-amino-N-(4-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543193
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
methyl 3-[(6-amino-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate
CID 107211617

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 6-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-benzodioxole-5-carboxamide (CID 103543329) is 6-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 6-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 6-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-benzodioxole-5-carboxamide is CC(CO)(CO)NC(=O)c1cc2c(cc1N)OCO2.
What is the InChIKey of 6-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is VPSUNOSUQGJTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-12(4-15,5-16)14-11(17)7-2-9-10(3-8(7)13)19-6-18-9/h2-3,15-16H,4-6,13H2,1H3,(H,14,17).
What are the key properties of 6-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-benzodioxole-5-carboxamide?
6-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 268.27 g/mol, XLogP of -0.53, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 103543329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).