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

C21H25N2O3+ — CID 2697635

IUPACN-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperidin-1-ium-1-yl)acetamide
SMILESO=C(C[NH+]1CCC(Cc2ccccc2)CC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H24N2O3/c24-21(22-18-6-7-19-20(13-18)26-15-25-19)14-23-10-8-17(9-11-23)12-16-4-2-1-3-5-16/h1-7,13,17H,8-12,14-15H2,(H,22,24)/p+1
InChIKeyYXRXOBSFGWSFJC-UHFFFAOYSA-O
MW353.44 g/mol
LogP1.89
Rot. Bonds5

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

N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperidin-1-ium-1-yl)acetamide (PubChem CID 2697635) has the molecular formula C21H25N2O3+ and a molecular weight of 353.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperidin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperidin-1-ium-1-yl)acetamide
PubChem CID2697635
Molecular FormulaC21H25N2O3+
Molecular Weight353.44 g/mol
Exact Mass353.19
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperidin-1-ium-1-yl)acetamide
SMILESO=C(C[NH+]1CCC(Cc2ccccc2)CC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H24N2O3/c24-21(22-18-6-7-19-20(13-18)26-15-25-19)14-23-10-8-17(9-11-23)12-16-4-2-1-3-5-16/h1-7,13,17H,8-12,14-15H2,(H,22,24)/p+1
InChIKeyYXRXOBSFGWSFJC-UHFFFAOYSA-O
XLogP1.89
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2-phenylethylamino)ethyl]piperidin-1-ium-4-carboxamide
CID 8995676
N-(1,3-benzodioxol-5-yl)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436533
N-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-4-yl]-2-methylbenzamide
CID 7411893
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 9443894
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-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide
CID 7435569
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
3-[[2-(4-benzylpiperidin-1-ium-1-yl)acetyl]amino]-N-ethylbenzamide
CID 8539003
N-(1,3-benzodioxol-5-yl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8995685
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 6958469
2-(4-benzylpiperidin-1-ium-1-yl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 8538965
N-(1,3-benzodioxol-5-yl)-2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetamide
CID 2697951

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperidin-1-ium-1-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperidin-1-ium-1-yl)acetamide (CID 2697635) is N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperidin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperidin-1-ium-1-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperidin-1-ium-1-yl)acetamide is O=C(C[NH+]1CCC(Cc2ccccc2)CC1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperidin-1-ium-1-yl)acetamide?
The InChIKey is YXRXOBSFGWSFJC-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N2O3/c24-21(22-18-6-7-19-20(13-18)26-15-25-19)14-23-10-8-17(9-11-23)12-16-4-2-1-3-5-16/h1-7,13,17H,8-12,14-15H2,(H,22,24)/p+1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperidin-1-ium-1-yl)acetamide?
N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperidin-1-ium-1-yl)acetamide has a molecular weight of 353.44 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperidin-1-ium-1-yl)acetamide is sourced from PubChem (CID 2697635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).