3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C23H28N5O6+ — CID 59302942

IUPAC3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(Nc2[nH]o[n+](=O)c2N[C@@H](c2ccc3c(c2)OCO3)C(C)(C)C)c1O
InChIInChI=1S/C23H27N5O6/c1-23(2,3)19(13-9-10-16-17(11-13)33-12-32-16)25-21-20(26-34-28(21)31)24-15-8-6-7-14(18(15)29)22(30)27(4)5/h6-11,19H,12H2,1-5H3,(H3-,24,25,26,29,30,31)/p+1/t19-/m0/s1
InChIKeyGYCWCTYHNFVURQ-IBGZPJMESA-O
MW470.51 g/mol
LogP3.60
Rot. Bonds6

About 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 59302942) has the molecular formula C23H28N5O6+ and a molecular weight of 470.51 g/mol. Its IUPAC name is 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID59302942
Molecular FormulaC23H28N5O6+
Molecular Weight470.51 g/mol
Exact Mass470.20
IUPAC Name3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(Nc2[nH]o[n+](=O)c2N[C@@H](c2ccc3c(c2)OCO3)C(C)(C)C)c1O
InChIInChI=1S/C23H27N5O6/c1-23(2,3)19(13-9-10-16-17(11-13)33-12-32-16)25-21-20(26-34-28(21)31)24-15-8-6-7-14(18(15)29)22(30)27(4)5/h6-11,19H,12H2,1-5H3,(H3-,24,25,26,29,30,31)/p+1/t19-/m0/s1
InChIKeyGYCWCTYHNFVURQ-IBGZPJMESA-O
XLogP3.60
TPSA134.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 59302942) is 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(Nc2[nH]o[n+](=O)c2N[C@@H](c2ccc3c(c2)OCO3)C(C)(C)C)c1O.
What is the InChIKey of 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is GYCWCTYHNFVURQ-IBGZPJMESA-O. The full InChI is InChI=1S/C23H27N5O6/c1-23(2,3)19(13-9-10-16-17(11-13)33-12-32-16)25-21-20(26-34-28(21)31)24-15-8-6-7-14(18(15)29)22(30)27(4)5/h6-11,19H,12H2,1-5H3,(H3-,24,25,26,29,30,31)/p+1/t19-/m0/s1.
What are the key properties of 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 470.51 g/mol, XLogP of 3.60, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 59302942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).