2-(azocan-1-ium-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide

C17H25N2O3+ — CID 8583734

IUPAC2-(azocan-1-ium-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
SMILESO=C(C[NH+]1CCCCCCC1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H24N2O3/c20-17(12-19-8-4-2-1-3-5-9-19)18-11-14-6-7-15-16(10-14)22-13-21-15/h6-7,10H,1-5,8-9,11-13H2,(H,18,20)/p+1
InChIKeyOBJKLTHUQSWJNO-UHFFFAOYSA-O
MW305.40 g/mol
LogP0.88
Rot. Bonds4

About 2-(azocan-1-ium-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide

2-(azocan-1-ium-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide (PubChem CID 8583734) has the molecular formula C17H25N2O3+ and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-(azocan-1-ium-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(azocan-1-ium-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
PubChem CID8583734
Molecular FormulaC17H25N2O3+
Molecular Weight305.40 g/mol
Exact Mass305.19
IUPAC Name2-(azocan-1-ium-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
SMILESO=C(C[NH+]1CCCCCCC1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H24N2O3/c20-17(12-19-8-4-2-1-3-5-9-19)18-11-14-6-7-15-16(10-14)22-13-21-15/h6-7,10H,1-5,8-9,11-13H2,(H,18,20)/p+1
InChIKeyOBJKLTHUQSWJNO-UHFFFAOYSA-O
XLogP0.88
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2479284
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide
CID 2107445
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]cyclohexanecarboxamide
CID 27658957
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanamide
CID 2810954
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide
CID 670795
2-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohexene-1-carboxylic acid
CID 2812905
1-amino-N-(1,3-benzodioxol-5-ylmethyl)cyclohexane-1-carboxamide
CID 39058403
N-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylamino)acetamide
CID 27149961
2-(azocan-1-ium-1-yl)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide
CID 8583610
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-piperidin-1-ium-1-ylacetamide
CID 8894563
N'-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 3122126

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-ium-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
The IUPAC name of 2-(azocan-1-ium-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide (CID 8583734) is 2-(azocan-1-ium-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide.
What is the SMILES notation for 2-(azocan-1-ium-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
The canonical SMILES for 2-(azocan-1-ium-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide is O=C(C[NH+]1CCCCCCC1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(azocan-1-ium-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
The InChIKey is OBJKLTHUQSWJNO-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H24N2O3/c20-17(12-19-8-4-2-1-3-5-9-19)18-11-14-6-7-15-16(10-14)22-13-21-15/h6-7,10H,1-5,8-9,11-13H2,(H,18,20)/p+1.
What are the key properties of 2-(azocan-1-ium-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
2-(azocan-1-ium-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide has a molecular weight of 305.40 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-ium-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide is sourced from PubChem (CID 8583734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).