2-(azepan-1-ium-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide

C15H19F2N2O3+ — CID 2461345

IUPAC2-(azepan-1-ium-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
SMILESO=C(C[NH+]1CCCCCC1)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C15H18F2N2O3/c16-15(17)21-12-6-5-11(9-13(12)22-15)18-14(20)10-19-7-3-1-2-4-8-19/h5-6,9H,1-4,7-8,10H2,(H,18,20)/p+1
InChIKeyXBOCOTWOVORPII-UHFFFAOYSA-O
MW313.32 g/mol
LogP1.41
Rot. Bonds3

About 2-(azepan-1-ium-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide

2-(azepan-1-ium-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide (PubChem CID 2461345) has the molecular formula C15H19F2N2O3+ and a molecular weight of 313.32 g/mol. Its IUPAC name is 2-(azepan-1-ium-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound Name2-(azepan-1-ium-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
PubChem CID2461345
Molecular FormulaC15H19F2N2O3+
Molecular Weight313.32 g/mol
Exact Mass313.14
IUPAC Name2-(azepan-1-ium-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
SMILESO=C(C[NH+]1CCCCCC1)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C15H18F2N2O3/c16-15(17)21-12-6-5-11(9-13(12)22-15)18-14(20)10-19-7-3-1-2-4-8-19/h5-6,9H,1-4,7-8,10H2,(H,18,20)/p+1
InChIKeyXBOCOTWOVORPII-UHFFFAOYSA-O
XLogP1.41
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 9131234
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8725061
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8015411
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8545985
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 24690664
2-(azocan-1-ium-1-yl)-N-(3,4-difluorophenyl)acetamide
CID 2655283
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2407036
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] cyclohexanecarboxylate
CID 2577705
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 26954281
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyrrolidin-2-ylacetamide
CID 61371585
N-[3-chloro-4-[(2-piperidin-1-ium-1-ylacetyl)amino]phenyl]-2-piperidin-1-ium-1-ylacetamide
CID 7334246
3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)butanamide;hydrochloride
CID 119693705

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ium-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of 2-(azepan-1-ium-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide (CID 2461345) is 2-(azepan-1-ium-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for 2-(azepan-1-ium-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for 2-(azepan-1-ium-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide is O=C(C[NH+]1CCCCCC1)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2-(azepan-1-ium-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide?
The InChIKey is XBOCOTWOVORPII-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H18F2N2O3/c16-15(17)21-12-6-5-11(9-13(12)22-15)18-14(20)10-19-7-3-1-2-4-8-19/h5-6,9H,1-4,7-8,10H2,(H,18,20)/p+1.
What are the key properties of 2-(azepan-1-ium-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide?
2-(azepan-1-ium-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide has a molecular weight of 313.32 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ium-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 2461345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).