N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide

C16H22N3O4+ — CID 9443894

IUPACN-(1,3-benzodioxol-5-ylcarbamoyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide
SMILESCC1CC[NH+](CC(=O)NC(=O)Nc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H21N3O4/c1-11-4-6-19(7-5-11)9-15(20)18-16(21)17-12-2-3-13-14(8-12)23-10-22-13/h2-3,8,11H,4-7,9-10H2,1H3,(H2,17,18,20,21)/p+1
InChIKeySHZMVVFLBMMCLF-UHFFFAOYSA-O
MW320.37 g/mol
LogP0.38
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide

N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide (PubChem CID 9443894) has the molecular formula C16H22N3O4+ and a molecular weight of 320.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylcarbamoyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide
PubChem CID9443894
Molecular FormulaC16H22N3O4+
Molecular Weight320.37 g/mol
Exact Mass320.16
IUPAC NameN-(1,3-benzodioxol-5-ylcarbamoyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide
SMILESCC1CC[NH+](CC(=O)NC(=O)Nc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H21N3O4/c1-11-4-6-19(7-5-11)9-15(20)18-16(21)17-12-2-3-13-14(8-12)23-10-22-13/h2-3,8,11H,4-7,9-10H2,1H3,(H2,17,18,20,21)/p+1
InChIKeySHZMVVFLBMMCLF-UHFFFAOYSA-O
XLogP0.38
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
CID 8930384
N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperidin-1-ium-1-yl)acetamide
CID 2697635
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[cycloheptyl(methyl)amino]acetamide
CID 18127481
N-(1,3-benzodioxol-5-yl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8995685
N-(1,3-benzodioxol-5-yl)-2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetamide
CID 2697951
N-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-4-yl]-2-methylbenzamide
CID 7411893
N-(1,3-benzodioxol-5-yl)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436533
3-[[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119911809
N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2-phenylethylamino)ethyl]piperidin-1-ium-4-carboxamide
CID 8995676
N-(3,4-difluorophenyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 2655007
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
CID 2238896
1-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)urea
CID 47152145

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide (CID 9443894) is N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide is CC1CC[NH+](CC(=O)NC(=O)Nc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide?
The InChIKey is SHZMVVFLBMMCLF-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21N3O4/c1-11-4-6-19(7-5-11)9-15(20)18-16(21)17-12-2-3-13-14(8-12)23-10-22-13/h2-3,8,11H,4-7,9-10H2,1H3,(H2,17,18,20,21)/p+1.
What are the key properties of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide?
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide has a molecular weight of 320.37 g/mol, XLogP of 0.38, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide is sourced from PubChem (CID 9443894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).