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

C19H27NO4 — CID 98124243

IUPACN-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)cc(OC)c1OC
InChIInChI=1S/C19H27NO4/c1-11(15-8-12-5-6-13(15)7-12)20-19(21)14-9-16(22-2)18(24-4)17(10-14)23-3/h9-13,15H,5-8H2,1-4H3,(H,20,21)/t11-,12+,13+,15-/m0/s1
InChIKeyZUDYXIVTGLGNTE-JLNYLFASSA-N
MW333.43 g/mol
LogP3.27
Rot. Bonds6

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

N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5-trimethoxybenzamide (PubChem CID 98124243) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5-trimethoxybenzamide
PubChem CID98124243
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC NameN-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)cc(OC)c1OC
InChIInChI=1S/C19H27NO4/c1-11(15-8-12-5-6-13(15)7-12)20-19(21)14-9-16(22-2)18(24-4)17(10-14)23-3/h9-13,15H,5-8H2,1-4H3,(H,20,21)/t11-,12+,13+,15-/m0/s1
InChIKeyZUDYXIVTGLGNTE-JLNYLFASSA-N
XLogP3.27
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5-trimethoxybenzamide with MolForge

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Related Compounds

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-bromo-3,5-dimethoxybenzamide
CID 43021469
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 129376495
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 98399064
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5-triethoxybenzamide
CID 98194442
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-hydroxy-4-methoxybenzamide
CID 79589931
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 43009006
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 124528243
methyl 2-[4-[[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2-methoxyphenoxy]acetate
CID 98365374
methyl 2-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2-methoxyphenoxy]acetate
CID 129377141
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methoxybenzamide
CID 98233696
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methoxy-3-nitrobenzamide
CID 129376617
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(ethoxymethyl)-4-methoxybenzamide
CID 98706669

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5-trimethoxybenzamide (CID 98124243) is N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)cc(OC)c1OC.
What is the InChIKey of N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5-trimethoxybenzamide?
The InChIKey is ZUDYXIVTGLGNTE-JLNYLFASSA-N. The full InChI is InChI=1S/C19H27NO4/c1-11(15-8-12-5-6-13(15)7-12)20-19(21)14-9-16(22-2)18(24-4)17(10-14)23-3/h9-13,15H,5-8H2,1-4H3,(H,20,21)/t11-,12+,13+,15-/m0/s1.
What are the key properties of N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5-trimethoxybenzamide?
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5-trimethoxybenzamide has a molecular weight of 333.43 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 98124243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).