2-[(1S,5R)-6-[2-(3-chlorophenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

C19H26ClN3O3 — CID 72847592

IUPAC2-[(1S,5R)-6-[2-(3-chlorophenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C[C@@H]2CC[C@H](C1)N(C(=O)COc1cccc(Cl)c1)C2
InChIInChI=1S/C19H26ClN3O3/c1-21(2)18(24)12-22-9-14-6-7-16(11-22)23(10-14)19(25)13-26-17-5-3-4-15(20)8-17/h3-5,8,14,16H,6-7,9-13H2,1-2H3/t14-,16+/m0/s1
InChIKeyXSESIRJQRFAWHN-GOEBONIOSA-N
MW379.89 g/mol
LogP1.73
Rot. Bonds5

About 2-[(1S,5R)-6-[2-(3-chlorophenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

2-[(1S,5R)-6-[2-(3-chlorophenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide (PubChem CID 72847592) has the molecular formula C19H26ClN3O3 and a molecular weight of 379.89 g/mol. Its IUPAC name is 2-[(1S,5R)-6-[2-(3-chlorophenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(1S,5R)-6-[2-(3-chlorophenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
PubChem CID72847592
Molecular FormulaC19H26ClN3O3
Molecular Weight379.89 g/mol
Exact Mass379.17
IUPAC Name2-[(1S,5R)-6-[2-(3-chlorophenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C[C@@H]2CC[C@H](C1)N(C(=O)COc1cccc(Cl)c1)C2
InChIInChI=1S/C19H26ClN3O3/c1-21(2)18(24)12-22-9-14-6-7-16(11-22)23(10-14)19(25)13-26-17-5-3-4-15(20)8-17/h3-5,8,14,16H,6-7,9-13H2,1-2H3/t14-,16+/m0/s1
InChIKeyXSESIRJQRFAWHN-GOEBONIOSA-N
XLogP1.73
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chlorophenoxy)-1-(3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)ethanone
CID 156604902
1-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenoxyethanone
CID 133113988
1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenoxyethanone
CID 72899265
2-(3-methylphenoxy)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 72919617
N,N-dimethyl-2-[(1S,5R)-6-[2-(tetrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
CID 72868801
(1S,5R)-3-[2-(dimethylamino)-2-oxoethyl]-N-(4-propan-2-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 72859733
N-(azetidin-3-yl)-2-(3-chlorophenoxy)-N-methylacetamide
CID 66185919
(2R)-1-[2-(3-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78921941
(2R,3R)-1-[2-(3-chlorophenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114931
2-(3-chlorophenoxy)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 35604202
1-[2-(3-chlorophenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43356795
2-(3-chlorophenoxy)-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421400

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-6-[2-(3-chlorophenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(1S,5R)-6-[2-(3-chlorophenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide (CID 72847592) is 2-[(1S,5R)-6-[2-(3-chlorophenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(1S,5R)-6-[2-(3-chlorophenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(1S,5R)-6-[2-(3-chlorophenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1C[C@@H]2CC[C@H](C1)N(C(=O)COc1cccc(Cl)c1)C2.
What is the InChIKey of 2-[(1S,5R)-6-[2-(3-chlorophenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide?
The InChIKey is XSESIRJQRFAWHN-GOEBONIOSA-N. The full InChI is InChI=1S/C19H26ClN3O3/c1-21(2)18(24)12-22-9-14-6-7-16(11-22)23(10-14)19(25)13-26-17-5-3-4-15(20)8-17/h3-5,8,14,16H,6-7,9-13H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of 2-[(1S,5R)-6-[2-(3-chlorophenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide?
2-[(1S,5R)-6-[2-(3-chlorophenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide has a molecular weight of 379.89 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-6-[2-(3-chlorophenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 72847592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).