N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,6-dimethoxybenzamide

C25H30ClN3O4 — CID 155574283

IUPACN-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC1CC2CCCC(C1)N2CC(=O)Nc1ccccc1Cl
InChIInChI=1S/C25H30ClN3O4/c1-32-21-11-6-12-22(33-2)24(21)25(31)27-16-13-17-7-5-8-18(14-16)29(17)15-23(30)28-20-10-4-3-9-19(20)26/h3-4,6,9-12,16-18H,5,7-8,13-15H2,1-2H3,(H,27,31)(H,28,30)
InChIKeyBYRIUVPKIJYUGR-UHFFFAOYSA-N
MW471.99 g/mol
LogP4.11
Rot. Bonds7

About N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,6-dimethoxybenzamide

N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,6-dimethoxybenzamide (PubChem CID 155574283) has the molecular formula C25H30ClN3O4 and a molecular weight of 471.99 g/mol. Its IUPAC name is N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,6-dimethoxybenzamide
PubChem CID155574283
Molecular FormulaC25H30ClN3O4
Molecular Weight471.99 g/mol
Exact Mass471.19
IUPAC NameN-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC1CC2CCCC(C1)N2CC(=O)Nc1ccccc1Cl
InChIInChI=1S/C25H30ClN3O4/c1-32-21-11-6-12-22(33-2)24(21)25(31)27-16-13-17-7-5-8-18(14-16)29(17)15-23(30)28-20-10-4-3-9-19(20)26/h3-4,6,9-12,16-18H,5,7-8,13-15H2,1-2H3,(H,27,31)(H,28,30)
InChIKeyBYRIUVPKIJYUGR-UHFFFAOYSA-N
XLogP4.11
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,6-dimethoxybenzamide with MolForge

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Related Compounds

2-[(1S,5S)-3-acetamido-9-azabicyclo[3.3.1]nonan-9-yl]-N-(2,3-dichlorophenyl)acetamide
CID 98111247
N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,2-oxazole-5-carboxamide
CID 166501905
N-(2-chlorophenyl)-2-[3-[[2-(4-methoxyphenyl)-2-oxoethyl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]acetamide
CID 155574290
N-[9-[2-(2,3-dichloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-4-(dimethylamino)benzamide
CID 155574319
N-[9-[2-(3-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-(2-methoxyphenyl)acetamide
CID 166501852
1-[(1R,5R)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methoxyphenyl)urea
CID 98110150
N-[9-[(2,4-dichlorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-methoxybenzamide
CID 155574259
2-methoxy-N-[(1R,5R)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 98110383
N-(2,6-diethylphenyl)-2-[(1S,5S)-3-[(2-ethoxyphenyl)carbamoylamino]-9-azabicyclo[3.3.1]nonan-9-yl]acetamide
CID 98111238
3-chloro-N-[9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 3218228
3-chloro-N-[(1S,5S)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 1467226
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methoxybenzamide;hydrochloride
CID 3059281

Frequently Asked Questions

What is the IUPAC name of N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,6-dimethoxybenzamide (CID 155574283) is N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)NC1CC2CCCC(C1)N2CC(=O)Nc1ccccc1Cl.
What is the InChIKey of N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,6-dimethoxybenzamide?
The InChIKey is BYRIUVPKIJYUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O4/c1-32-21-11-6-12-22(33-2)24(21)25(31)27-16-13-17-7-5-8-18(14-16)29(17)15-23(30)28-20-10-4-3-9-19(20)26/h3-4,6,9-12,16-18H,5,7-8,13-15H2,1-2H3,(H,27,31)(H,28,30).
What are the key properties of N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,6-dimethoxybenzamide?
N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,6-dimethoxybenzamide has a molecular weight of 471.99 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 155574283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).