2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]acetamide

C20H28N2O3 — CID 18557353

IUPAC2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]acetamide
SMILESCCN(CC(=O)Nc1ccccc1OC)C(=O)C[C@@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C20H28N2O3/c1-3-22(20(24)12-16-11-14-8-9-15(16)10-14)13-19(23)21-17-6-4-5-7-18(17)25-2/h4-7,14-16H,3,8-13H2,1-2H3,(H,21,23)/t14-,15-,16+/m1/s1
InChIKeyLYARPQOCUIPEJZ-OAGGEKHMSA-N
MW344.45 g/mol
LogP3.31
Rot. Bonds7

About 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]acetamide

2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]acetamide (PubChem CID 18557353) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]acetamide
PubChem CID18557353
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]acetamide
SMILESCCN(CC(=O)Nc1ccccc1OC)C(=O)C[C@@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C20H28N2O3/c1-3-22(20(24)12-16-11-14-8-9-15(16)10-14)13-19(23)21-17-6-4-5-7-18(17)25-2/h4-7,14-16H,3,8-13H2,1-2H3,(H,21,23)/t14-,15-,16+/m1/s1
InChIKeyLYARPQOCUIPEJZ-OAGGEKHMSA-N
XLogP3.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methylphenyl)acetamide
CID 11923124
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 18556175
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylacetamide
CID 98752000
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]acetamide
CID 11914003
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-(difluoromethoxy)phenyl]acetamide
CID 18532249
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-ethylphenyl)acetamide
CID 7923830
N-[4-[[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-2,5-dimethoxyphenyl]benzamide
CID 18558158
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylacetamide
CID 11945709
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 7741033
N-ethyl-3-(4-ethylphenyl)-N-[2-(2-methoxyanilino)-2-oxoethyl]propanamide
CID 51184271
9-amino-N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120983709
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(diethylamino)-3-[(2-methoxyphenyl)sulfamoyl]phenyl]acetamide
CID 26056890

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]acetamide?
The IUPAC name of 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]acetamide (CID 18557353) is 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]acetamide.
What is the SMILES notation for 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]acetamide?
The canonical SMILES for 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]acetamide is CCN(CC(=O)Nc1ccccc1OC)C(=O)C[C@@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]acetamide?
The InChIKey is LYARPQOCUIPEJZ-OAGGEKHMSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-3-22(20(24)12-16-11-14-8-9-15(16)10-14)13-19(23)21-17-6-4-5-7-18(17)25-2/h4-7,14-16H,3,8-13H2,1-2H3,(H,21,23)/t14-,15-,16+/m1/s1.
What are the key properties of 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]acetamide?
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]acetamide has a molecular weight of 344.45 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]acetamide is sourced from PubChem (CID 18557353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).