N-[9-(2-anilino-2-oxoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3,4,5-trimethoxybenzamide

C26H33N3O5 — CID 653186

IUPACN-[9-(2-anilino-2-oxoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC2CC3CCCC(C2)N3CC(=O)Nc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C26H33N3O5/c1-32-22-12-17(13-23(33-2)25(22)34-3)26(31)28-19-14-20-10-7-11-21(15-19)29(20)16-24(30)27-18-8-5-4-6-9-18/h4-6,8-9,12-13,19-21H,7,10-11,14-16H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyGBPZEGDRVCGMTG-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.47
Rot. Bonds8

About N-[9-(2-anilino-2-oxoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3,4,5-trimethoxybenzamide

N-[9-(2-anilino-2-oxoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3,4,5-trimethoxybenzamide (PubChem CID 653186) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is N-[9-(2-anilino-2-oxoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[9-(2-anilino-2-oxoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3,4,5-trimethoxybenzamide
PubChem CID653186
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC NameN-[9-(2-anilino-2-oxoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC2CC3CCCC(C2)N3CC(=O)Nc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C26H33N3O5/c1-32-22-12-17(13-23(33-2)25(22)34-3)26(31)28-19-14-20-10-7-11-21(15-19)29(20)16-24(30)27-18-8-5-4-6-9-18/h4-6,8-9,12-13,19-21H,7,10-11,14-16H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyGBPZEGDRVCGMTG-UHFFFAOYSA-N
XLogP3.47
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[9-(2-anilino-2-oxoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[9-(2-anilino-2-oxoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3,4,5-trimethoxybenzamide (CID 653186) is N-[9-(2-anilino-2-oxoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[9-(2-anilino-2-oxoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[9-(2-anilino-2-oxoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NC2CC3CCCC(C2)N3CC(=O)Nc2ccccc2)cc(OC)c1OC.
What is the InChIKey of N-[9-(2-anilino-2-oxoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3,4,5-trimethoxybenzamide?
The InChIKey is GBPZEGDRVCGMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-32-22-12-17(13-23(33-2)25(22)34-3)26(31)28-19-14-20-10-7-11-21(15-19)29(20)16-24(30)27-18-8-5-4-6-9-18/h4-6,8-9,12-13,19-21H,7,10-11,14-16H2,1-3H3,(H,27,30)(H,28,31).
What are the key properties of N-[9-(2-anilino-2-oxoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3,4,5-trimethoxybenzamide?
N-[9-(2-anilino-2-oxoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 467.57 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(2-anilino-2-oxoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 653186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).