2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylacetamide

C18H23ClN2O2 — CID 98752000

IUPAC2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylacetamide
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)C[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C18H23ClN2O2/c1-21(11-17(22)20-16-5-3-2-4-15(16)19)18(23)10-14-9-12-6-7-13(14)8-12/h2-5,12-14H,6-11H2,1H3,(H,20,22)/t12-,13-,14+/m0/s1
InChIKeyXHHQTHSDGWOMIC-MELADBBJSA-N
MW334.85 g/mol
LogP3.56
Rot. Bonds5

About 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylacetamide

2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylacetamide (PubChem CID 98752000) has the molecular formula C18H23ClN2O2 and a molecular weight of 334.85 g/mol. Its IUPAC name is 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylacetamide
PubChem CID98752000
Molecular FormulaC18H23ClN2O2
Molecular Weight334.85 g/mol
Exact Mass334.14
IUPAC Name2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylacetamide
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)C[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C18H23ClN2O2/c1-21(11-17(22)20-16-5-3-2-4-15(16)19)18(23)10-14-9-12-6-7-13(14)8-12/h2-5,12-14H,6-11H2,1H3,(H,20,22)/t12-,13-,14+/m0/s1
InChIKeyXHHQTHSDGWOMIC-MELADBBJSA-N
XLogP3.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylacetamide with MolForge

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Related Compounds

2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylacetamide
CID 11919743
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylacetamide
CID 18557275
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylacetamide
CID 11945709
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylacetamide
CID 21174252
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-ethylphenyl)acetamide
CID 7923830
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylacetamide
CID 98545136
2-[4-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 21174699
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methylphenyl)acetamide
CID 11923124
2-(2-bicyclo[2.2.1]heptanyl)-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]acetamide
CID 51267331
2-(2-chloroanilino)-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylacetamide
CID 37471792
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]acetamide
CID 18557353
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717375

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylacetamide?
The IUPAC name of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylacetamide (CID 98752000) is 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylacetamide.
What is the SMILES notation for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylacetamide?
The canonical SMILES for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylacetamide is CN(CC(=O)Nc1ccccc1Cl)C(=O)C[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylacetamide?
The InChIKey is XHHQTHSDGWOMIC-MELADBBJSA-N. The full InChI is InChI=1S/C18H23ClN2O2/c1-21(11-17(22)20-16-5-3-2-4-15(16)19)18(23)10-14-9-12-6-7-13(14)8-12/h2-5,12-14H,6-11H2,1H3,(H,20,22)/t12-,13-,14+/m0/s1.
What are the key properties of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylacetamide?
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylacetamide has a molecular weight of 334.85 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylacetamide is sourced from PubChem (CID 98752000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).