N-[1-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide

C22H32N2O4 — CID 108510143

IUPACN-[1-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide
SMILESCOc1ccc(C(C)NC(=O)C(=O)N2CC3(C)CC2CC(C)(C)C3)cc1OC
InChIInChI=1S/C22H32N2O4/c1-14(15-7-8-17(27-5)18(9-15)28-6)23-19(25)20(26)24-13-22(4)11-16(24)10-21(2,3)12-22/h7-9,14,16H,10-13H2,1-6H3,(H,23,25)
InChIKeyIYCLNSIBEIKKBF-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.31
Rot. Bonds4

About N-[1-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide

N-[1-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide (PubChem CID 108510143) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide
PubChem CID108510143
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC NameN-[1-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide
SMILESCOc1ccc(C(C)NC(=O)C(=O)N2CC3(C)CC2CC(C)(C)C3)cc1OC
InChIInChI=1S/C22H32N2O4/c1-14(15-7-8-17(27-5)18(9-15)28-6)23-19(25)20(26)24-13-22(4)11-16(24)10-21(2,3)12-22/h7-9,14,16H,10-13H2,1-6H3,(H,23,25)
InChIKeyIYCLNSIBEIKKBF-UHFFFAOYSA-N
XLogP3.31
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 98124322
2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 50930515
(2-methoxyphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 751628
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119720011
N-[1-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 61166375
N-[1-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide;hydrochloride
CID 119287478
N'-[1-(3,4-dimethoxyphenyl)ethyl]-N-(1-phenylethyl)oxamide
CID 108507825
2-oxo-N-(1,3-thiazol-2-yl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide
CID 108520035
N'-[1-(3,4-dimethoxyphenyl)ethyl]-N-(2-methylpropyl)oxamide
CID 108504806
2,2-dichloro-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 78864734
N'-[1-(3,4-dimethoxyphenyl)ethyl]-N-(2-hydroxypropyl)oxamide
CID 108510076
2-chloro-2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 60949764

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide (CID 108510143) is N-[1-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide is COc1ccc(C(C)NC(=O)C(=O)N2CC3(C)CC2CC(C)(C)C3)cc1OC.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide?
The InChIKey is IYCLNSIBEIKKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-14(15-7-8-17(27-5)18(9-15)28-6)23-19(25)20(26)24-13-22(4)11-16(24)10-21(2,3)12-22/h7-9,14,16H,10-13H2,1-6H3,(H,23,25).
What are the key properties of N-[1-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide?
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide has a molecular weight of 388.51 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide is sourced from PubChem (CID 108510143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).