2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylacetamide

C20H28N2O2 — CID 11945709

IUPAC2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylacetamide
SMILESCc1cccc(NC(=O)CN(C)C(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)c1C
InChIInChI=1S/C20H28N2O2/c1-13-5-4-6-18(14(13)2)21-19(23)12-22(3)20(24)11-17-10-15-7-8-16(17)9-15/h4-6,15-17H,7-12H2,1-3H3,(H,21,23)/t15-,16+,17+/m0/s1
InChIKeyVUQVALPUVJBKBW-GVDBMIGSSA-N
MW328.46 g/mol
LogP3.53
Rot. Bonds5

About 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylacetamide

2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylacetamide (PubChem CID 11945709) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylacetamide
PubChem CID11945709
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylacetamide
SMILESCc1cccc(NC(=O)CN(C)C(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)c1C
InChIInChI=1S/C20H28N2O2/c1-13-5-4-6-18(14(13)2)21-19(23)12-22(3)20(24)11-17-10-15-7-8-16(17)9-15/h4-6,15-17H,7-12H2,1-3H3,(H,21,23)/t15-,16+,17+/m0/s1
InChIKeyVUQVALPUVJBKBW-GVDBMIGSSA-N
XLogP3.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylacetamide
CID 98752000
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-methylphenyl)acetamide
CID 11923124
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,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylacetamide
CID 21174252
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylbutanamide
CID 27807926
(1S,6S)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98205725
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 21175281
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]acetamide
CID 18557353
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-ethylphenyl)acetamide
CID 7923830

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylacetamide?
The IUPAC name of 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylacetamide (CID 11945709) is 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylacetamide.
What is the SMILES notation for 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylacetamide?
The canonical SMILES for 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylacetamide is Cc1cccc(NC(=O)CN(C)C(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)c1C.
What is the InChIKey of 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylacetamide?
The InChIKey is VUQVALPUVJBKBW-GVDBMIGSSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-13-5-4-6-18(14(13)2)21-19(23)12-22(3)20(24)11-17-10-15-7-8-16(17)9-15/h4-6,15-17H,7-12H2,1-3H3,(H,21,23)/t15-,16+,17+/m0/s1.
What are the key properties of 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylacetamide?
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylacetamide has a molecular weight of 328.46 g/mol, XLogP of 3.53, 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-(2,3-dimethylanilino)-2-oxoethyl]-N-methylacetamide is sourced from PubChem (CID 11945709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).