2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylacetamide

C18H22Cl2N2O2 — CID 11919743

IUPAC2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylacetamide
SMILESCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)C[C@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C18H22Cl2N2O2/c1-22(17(24)9-13-8-11-5-6-12(13)7-11)10-16(23)21-18-14(19)3-2-4-15(18)20/h2-4,11-13H,5-10H2,1H3,(H,21,23)/t11-,12+,13+/m0/s1
InChIKeyBOVNDOWTLSKGFY-YNEHKIRRSA-N
MW369.29 g/mol
LogP4.22
Rot. Bonds5

About 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylacetamide

2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylacetamide (PubChem CID 11919743) has the molecular formula C18H22Cl2N2O2 and a molecular weight of 369.29 g/mol. Its IUPAC name is 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylacetamide
PubChem CID11919743
Molecular FormulaC18H22Cl2N2O2
Molecular Weight369.29 g/mol
Exact Mass368.11
IUPAC Name2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylacetamide
SMILESCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)C[C@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C18H22Cl2N2O2/c1-22(17(24)9-13-8-11-5-6-12(13)7-11)10-16(23)21-18-14(19)3-2-4-15(18)20/h2-4,11-13H,5-10H2,1H3,(H,21,23)/t11-,12+,13+/m0/s1
InChIKeyBOVNDOWTLSKGFY-YNEHKIRRSA-N
XLogP4.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylacetamide
CID 18557275
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylacetamide
CID 98752000
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylacetamide
CID 21174252
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylacetamide
CID 11945709
2-cyclopentyl-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylacetamide
CID 7780171
2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioyl-methylamino]-N-(2,6-dichlorophenyl)acetamide
CID 11921146
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylacetamide
CID 98545136
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-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylacetamide
CID 11943982
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylcyclobutanecarboxamide
CID 7719861
2,2-dichloro-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylcyclopropane-1-carboxamide
CID 78772127
2-(2-bicyclo[2.2.1]heptanyl)-N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methylacetamide
CID 19450125

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylacetamide?
The IUPAC name of 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylacetamide (CID 11919743) is 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylacetamide.
What is the SMILES notation for 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylacetamide?
The canonical SMILES for 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylacetamide is CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)C[C@H]1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylacetamide?
The InChIKey is BOVNDOWTLSKGFY-YNEHKIRRSA-N. The full InChI is InChI=1S/C18H22Cl2N2O2/c1-22(17(24)9-13-8-11-5-6-12(13)7-11)10-16(23)21-18-14(19)3-2-4-15(18)20/h2-4,11-13H,5-10H2,1H3,(H,21,23)/t11-,12+,13+/m0/s1.
What are the key properties of 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylacetamide?
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylacetamide has a molecular weight of 369.29 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methylacetamide is sourced from PubChem (CID 11919743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).