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

C22H32N2O4 — CID 11943982

IUPAC2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylacetamide
SMILESCCOc1ccc(NC(=O)CN(C)C(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)cc1OCC
InChIInChI=1S/C22H32N2O4/c1-4-27-19-9-8-18(13-20(19)28-5-2)23-21(25)14-24(3)22(26)12-17-11-15-6-7-16(17)10-15/h8-9,13,15-17H,4-7,10-12,14H2,1-3H3,(H,23,25)/t15-,16+,17-/m0/s1
InChIKeyXTNYHNVZUVZFCG-BBWFWOEESA-N
MW388.51 g/mol
LogP3.71
Rot. Bonds9

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

2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylacetamide (PubChem CID 11943982) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylacetamide
PubChem CID11943982
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylacetamide
SMILESCCOc1ccc(NC(=O)CN(C)C(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)cc1OCC
InChIInChI=1S/C22H32N2O4/c1-4-27-19-9-8-18(13-20(19)28-5-2)23-21(25)14-24(3)22(26)12-17-11-15-6-7-16(17)10-15/h8-9,13,15-17H,4-7,10-12,14H2,1-3H3,(H,23,25)/t15-,16+,17-/m0/s1
InChIKeyXTNYHNVZUVZFCG-BBWFWOEESA-N
XLogP3.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(3-methoxyanilino)-2-oxoethyl]-N-methylacetamide
CID 98545136
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]acetamide
CID 21175502
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N,2-dimethylcyclopropane-1-carboxamide
CID 25162519
2-(2-bicyclo[2.2.1]heptanyl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]acetamide
CID 19338493
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylhexanamide
CID 43007494
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-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932895
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-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylacetamide
CID 98752000
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(4-ethoxy-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 21174722

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylacetamide?
The IUPAC name of 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylacetamide (CID 11943982) is 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylacetamide.
What is the SMILES notation for 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylacetamide?
The canonical SMILES for 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylacetamide is CCOc1ccc(NC(=O)CN(C)C(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)cc1OCC.
What is the InChIKey of 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylacetamide?
The InChIKey is XTNYHNVZUVZFCG-BBWFWOEESA-N. The full InChI is InChI=1S/C22H32N2O4/c1-4-27-19-9-8-18(13-20(19)28-5-2)23-21(25)14-24(3)22(26)12-17-11-15-6-7-16(17)10-15/h8-9,13,15-17H,4-7,10-12,14H2,1-3H3,(H,23,25)/t15-,16+,17-/m0/s1.
What are the key properties of 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylacetamide?
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylacetamide has a molecular weight of 388.51 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylacetamide is sourced from PubChem (CID 11943982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).