2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide

C21H31N2O2+ — CID 21175532

IUPAC2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide
SMILESO=C(C[C@@H]1C[C@@H]2CC[C@@H]1C2)NCc1ccccc1C[NH+]1CCOCC1
InChIInChI=1S/C21H30N2O2/c24-21(13-20-12-16-5-6-17(20)11-16)22-14-18-3-1-2-4-19(18)15-23-7-9-25-10-8-23/h1-4,16-17,20H,5-15H2,(H,22,24)/p+1/t16-,17-,20+/m1/s1
InChIKeyGUMJPYONJOVRBO-HLIPFELVSA-O
MW343.49 g/mol
LogP1.54
Rot. Bonds6

About 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide

2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide (PubChem CID 21175532) has the molecular formula C21H31N2O2+ and a molecular weight of 343.49 g/mol. Its IUPAC name is 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide
PubChem CID21175532
Molecular FormulaC21H31N2O2+
Molecular Weight343.49 g/mol
Exact Mass343.24
IUPAC Name2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide
SMILESO=C(C[C@@H]1C[C@@H]2CC[C@@H]1C2)NCc1ccccc1C[NH+]1CCOCC1
InChIInChI=1S/C21H30N2O2/c24-21(13-20-12-16-5-6-17(20)11-16)22-14-18-3-1-2-4-19(18)15-23-7-9-25-10-8-23/h1-4,16-17,20H,5-15H2,(H,22,24)/p+1/t16-,17-,20+/m1/s1
InChIKeyGUMJPYONJOVRBO-HLIPFELVSA-O
XLogP1.54
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2-chlorophenyl)methyl]acetamide
CID 9165301
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(2-fluorophenyl)methyl]acetamide
CID 21174603
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[[2-(methoxymethyl)phenyl]methyl]acetamide
CID 32602785
2-(2-bicyclo[2.2.1]heptanyl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 4810871
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 11926440
N-benzyl-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 7732664
2-(2-bicyclo[2.2.1]heptanyl)-N-(furan-2-ylmethyl)acetamide
CID 51160476
N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-2,2-diphenylacetamide
CID 9209104
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 18556191
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-ethylphenyl)acetamide
CID 7923830
5-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]thiophene-2-carboxylic acid
CID 122111013
2-(2,4-dimethoxyphenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide
CID 9481630

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide (CID 21175532) is 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide is O=C(C[C@@H]1C[C@@H]2CC[C@@H]1C2)NCc1ccccc1C[NH+]1CCOCC1.
What is the InChIKey of 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide?
The InChIKey is GUMJPYONJOVRBO-HLIPFELVSA-O. The full InChI is InChI=1S/C21H30N2O2/c24-21(13-20-12-16-5-6-17(20)11-16)22-14-18-3-1-2-4-19(18)15-23-7-9-25-10-8-23/h1-4,16-17,20H,5-15H2,(H,22,24)/p+1/t16-,17-,20+/m1/s1.
What are the key properties of 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide?
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 343.49 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 21175532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).