2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,4,5-trimethoxyphenyl)acetamide

C18H25NO4 — CID 11914594

IUPAC2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)cc(OC)c1OC
InChIInChI=1S/C18H25NO4/c1-21-15-9-14(10-16(22-2)18(15)23-3)19-17(20)8-13-7-11-4-5-12(13)6-11/h9-13H,4-8H2,1-3H3,(H,19,20)/t11-,12+,13-/m0/s1
InChIKeyRBEILHYNLUACHI-XQQFMLRXSA-N
MW319.40 g/mol
LogP3.48
Rot. Bonds6

About 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,4,5-trimethoxyphenyl)acetamide

2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 11914594) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID11914594
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)cc(OC)c1OC
InChIInChI=1S/C18H25NO4/c1-21-15-9-14(10-16(22-2)18(15)23-3)19-17(20)8-13-7-11-4-5-12(13)6-11/h9-13H,4-8H2,1-3H3,(H,19,20)/t11-,12+,13-/m0/s1
InChIKeyRBEILHYNLUACHI-XQQFMLRXSA-N
XLogP3.48
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 6599122
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 7772878
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,5-dimethylphenyl)acetamide
CID 7774532
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,5-dimethylphenyl)acetamide
CID 7774533
N-(3-acetamido-4-methoxyphenyl)-2-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 134050966
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 18556175
2-[[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-4,5-dimethoxybenzoic acid
CID 6359208
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 7741033
2-(2-bicyclo[2.2.1]heptanyl)-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 4810900
[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11937954
N-(4-acetamidophenyl)-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 11914325
N-[4-[[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-2,5-dimethoxyphenyl]benzamide
CID 18558158

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,4,5-trimethoxyphenyl)acetamide (CID 11914594) is 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(NC(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)cc(OC)c1OC.
What is the InChIKey of 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is RBEILHYNLUACHI-XQQFMLRXSA-N. The full InChI is InChI=1S/C18H25NO4/c1-21-15-9-14(10-16(22-2)18(15)23-3)19-17(20)8-13-7-11-4-5-12(13)6-11/h9-13H,4-8H2,1-3H3,(H,19,20)/t11-,12+,13-/m0/s1.
What are the key properties of 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,4,5-trimethoxyphenyl)acetamide?
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 319.40 g/mol, XLogP of 3.48, 6 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-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 11914594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).