N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-1,3-benzodioxole-5-carboxamide

C17H25N2O3+ — CID 4093721

IUPACN-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-1,3-benzodioxole-5-carboxamide
SMILESCC1(C)CC(NC(=O)c2ccc3c(c2)OCO3)CC(C)(C)[NH2+]1
InChIInChI=1S/C17H24N2O3/c1-16(2)8-12(9-17(3,4)19-16)18-15(20)11-5-6-13-14(7-11)22-10-21-13/h5-7,12,19H,8-10H2,1-4H3,(H,18,20)/p+1
InChIKeyYWFCJCLIHJNDAN-UHFFFAOYSA-O
MW305.40 g/mol
LogP1.43
Rot. Bonds2

About N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-1,3-benzodioxole-5-carboxamide

N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 4093721) has the molecular formula C17H25N2O3+ and a molecular weight of 305.40 g/mol. Its IUPAC name is N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID4093721
Molecular FormulaC17H25N2O3+
Molecular Weight305.40 g/mol
Exact Mass305.19
IUPAC NameN-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-1,3-benzodioxole-5-carboxamide
SMILESCC1(C)CC(NC(=O)c2ccc3c(c2)OCO3)CC(C)(C)[NH2+]1
InChIInChI=1S/C17H24N2O3/c1-16(2)8-12(9-17(3,4)19-16)18-15(20)11-5-6-13-14(7-11)22-10-21-13/h5-7,12,19H,8-10H2,1-4H3,(H,18,20)/p+1
InChIKeyYWFCJCLIHJNDAN-UHFFFAOYSA-O
XLogP1.43
TPSA64.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)benzamide
CID 5065977
3-iodo-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)benzamide
CID 7332918
N-[(3R)-pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 71645351
N-(4-aminocyclohexyl)-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 71643856
N-(1-propan-2-ylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide
CID 51194544
N-(8-azabicyclo[3.2.1]octan-3-yl)-1,3-benzodioxole-5-carboxamide
CID 61238980
N-(5-oxopyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide
CID 56765647
methyl 4-(1,3-benzodioxole-5-carbonylamino)piperidine-1-carboxylate
CID 110821823
N-[(1S,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1,3-benzodioxole-5-carboxamide
CID 97039811
N-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide
CID 110866984
N-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 108557334
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431

Frequently Asked Questions

What is the IUPAC name of N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-1,3-benzodioxole-5-carboxamide (CID 4093721) is N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-1,3-benzodioxole-5-carboxamide is CC1(C)CC(NC(=O)c2ccc3c(c2)OCO3)CC(C)(C)[NH2+]1.
What is the InChIKey of N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is YWFCJCLIHJNDAN-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H24N2O3/c1-16(2)8-12(9-17(3,4)19-16)18-15(20)11-5-6-13-14(7-11)22-10-21-13/h5-7,12,19H,8-10H2,1-4H3,(H,18,20)/p+1.
What are the key properties of N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-1,3-benzodioxole-5-carboxamide?
N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 305.40 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 4093721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).