N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,4,6-trichlorobenzamide

C22H21Cl3N2O3 — CID 46090123

IUPACN-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,4,6-trichlorobenzamide
SMILESO=C(NC1CC2CCC(C1)N2Cc1ccc2c(c1)OCO2)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C22H21Cl3N2O3/c23-13-6-17(24)21(18(25)7-13)22(28)26-14-8-15-2-3-16(9-14)27(15)10-12-1-4-19-20(5-12)30-11-29-19/h1,4-7,14-16H,2-3,8-11H2,(H,26,28)
InChIKeyOVTGBHFZARKHAN-UHFFFAOYSA-N
MW467.78 g/mol
LogP5.30
Rot. Bonds4

About N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,4,6-trichlorobenzamide

N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,4,6-trichlorobenzamide (PubChem CID 46090123) has the molecular formula C22H21Cl3N2O3 and a molecular weight of 467.78 g/mol. Its IUPAC name is N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,4,6-trichlorobenzamide.

Molecular Properties

Compound NameN-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,4,6-trichlorobenzamide
PubChem CID46090123
Molecular FormulaC22H21Cl3N2O3
Molecular Weight467.78 g/mol
Exact Mass466.06
IUPAC NameN-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,4,6-trichlorobenzamide
SMILESO=C(NC1CC2CCC(C1)N2Cc1ccc2c(c1)OCO2)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C22H21Cl3N2O3/c23-13-6-17(24)21(18(25)7-13)22(28)26-14-8-15-2-3-16(9-14)27(15)10-12-1-4-19-20(5-12)30-11-29-19/h1,4-7,14-16H,2-3,8-11H2,(H,26,28)
InChIKeyOVTGBHFZARKHAN-UHFFFAOYSA-N
XLogP5.30
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.78
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,4,6-trichlorobenzamide with MolForge

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Related Compounds

N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,4,5,6-pentafluorobenzamide
CID 45144948
N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-phenylacetamide
CID 45144945
N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-sulfonamide
CID 45144928
2-chloro-N-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetamide
CID 68822844
N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoline-8-sulfonamide
CID 45144929
4-amino-5-bromo-N-[8-[(3,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methoxybenzamide
CID 3059367
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)naphthalene-2-carboxamide
CID 54577620
2-chloro-N-[(1R,5R)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 98110280
N-[9-[(4-chlorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetamide
CID 20522626
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dichlorobenzamide
CID 673796
4-(N-[(1R,5S)-8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)-N,N-diethylbenzamide
CID 101062548
3-(1,3-benzodioxol-5-yl)-N-(1-cyclopropylpiperidin-4-yl)propanamide
CID 43051485

Frequently Asked Questions

What is the IUPAC name of N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,4,6-trichlorobenzamide?
The IUPAC name of N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,4,6-trichlorobenzamide (CID 46090123) is N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,4,6-trichlorobenzamide.
What is the SMILES notation for N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,4,6-trichlorobenzamide?
The canonical SMILES for N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,4,6-trichlorobenzamide is O=C(NC1CC2CCC(C1)N2Cc1ccc2c(c1)OCO2)c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,4,6-trichlorobenzamide?
The InChIKey is OVTGBHFZARKHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl3N2O3/c23-13-6-17(24)21(18(25)7-13)22(28)26-14-8-15-2-3-16(9-14)27(15)10-12-1-4-19-20(5-12)30-11-29-19/h1,4-7,14-16H,2-3,8-11H2,(H,26,28).
What are the key properties of N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,4,6-trichlorobenzamide?
N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,4,6-trichlorobenzamide has a molecular weight of 467.78 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,4,6-trichlorobenzamide is sourced from PubChem (CID 46090123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).