2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-N-(1,3-benzodioxol-5-yl)acetamide

C19H18N2O3 — CID 127347117

IUPAC2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-N-(1,3-benzodioxol-5-yl)acetamide
SMILESO=C(CN1C2CCC1c1ccccc12)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N2O3/c22-19(20-12-5-8-17-18(9-12)24-11-23-17)10-21-15-6-7-16(21)14-4-2-1-3-13(14)15/h1-5,8-9,15-16H,6-7,10-11H2,(H,20,22)
InChIKeyNHLQWEDCWGOHAI-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.25
Rot. Bonds3

About 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-N-(1,3-benzodioxol-5-yl)acetamide

2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-N-(1,3-benzodioxol-5-yl)acetamide (PubChem CID 127347117) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-N-(1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound Name2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-N-(1,3-benzodioxol-5-yl)acetamide
PubChem CID127347117
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-N-(1,3-benzodioxol-5-yl)acetamide
SMILESO=C(CN1C2CCC1c1ccccc12)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N2O3/c22-19(20-12-5-8-17-18(9-12)24-11-23-17)10-21-15-6-7-16(21)14-4-2-1-3-13(14)15/h1-5,8-9,15-16H,6-7,10-11H2,(H,20,22)
InChIKeyNHLQWEDCWGOHAI-UHFFFAOYSA-N
XLogP3.25
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl)acetamide
CID 43817682
N-(1,3-benzodioxol-5-yl)-2-(2-phenylpyrrolidin-1-yl)acetamide
CID 17440176
N-(1,3-benzodioxol-5-yl)-2-(3-hydroxypyrrolidin-1-yl)acetamide
CID 62916161
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 11940591
N-(1,3-benzodioxol-5-yl)-2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 5017270
2-amino-N-(1,3-benzodioxol-5-yl)acetamide
CID 22690417
N-(1,3-benzodioxol-5-yl)-2-[(4S)-4-(2-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 99743764
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 8700974
N-(1,3-benzodioxol-5-yl)-2-[(2R,6R)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetamide
CID 2148327
N-(1,3-benzodioxol-5-yl)-2-(2,6-diethyl-3,5-dioxothiomorpholin-4-yl)acetamide
CID 4160363
N-(1,3-benzodioxol-5-yl)-2-(2-bromophenyl)acetamide
CID 113098813
N-(1,3-benzodioxol-5-yl)-2-cyclohexylacetamide
CID 1072428

Frequently Asked Questions

What is the IUPAC name of 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-N-(1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-N-(1,3-benzodioxol-5-yl)acetamide (CID 127347117) is 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-N-(1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-N-(1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-N-(1,3-benzodioxol-5-yl)acetamide is O=C(CN1C2CCC1c1ccccc12)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-N-(1,3-benzodioxol-5-yl)acetamide?
The InChIKey is NHLQWEDCWGOHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c22-19(20-12-5-8-17-18(9-12)24-11-23-17)10-21-15-6-7-16(21)14-4-2-1-3-13(14)15/h1-5,8-9,15-16H,6-7,10-11H2,(H,20,22).
What are the key properties of 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-N-(1,3-benzodioxol-5-yl)acetamide?
2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-N-(1,3-benzodioxol-5-yl)acetamide has a molecular weight of 322.36 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-N-(1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 127347117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).