2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide

C20H25N3O — CID 98614205

IUPAC2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide
SMILESC[C@@H](NC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C20H25N3O/c1-14(16-4-6-19(7-5-16)23-9-8-21-13-23)22-20(24)12-18-11-15-2-3-17(18)10-15/h4-9,13-15,17-18H,2-3,10-12H2,1H3,(H,22,24)/t14-,15+,17+,18+/m1/s1
InChIKeyCMQNREIZXHEGOQ-FZCLSBEQSA-N
MW323.44 g/mol
LogP3.88
Rot. Bonds5

About 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide

2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide (PubChem CID 98614205) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide
PubChem CID98614205
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide
SMILESC[C@@H](NC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C20H25N3O/c1-14(16-4-6-19(7-5-16)23-9-8-21-13-23)22-20(24)12-18-11-15-2-3-17(18)10-15/h4-9,13-15,17-18H,2-3,10-12H2,1H3,(H,22,24)/t14-,15+,17+,18+/m1/s1
InChIKeyCMQNREIZXHEGOQ-FZCLSBEQSA-N
XLogP3.88
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopentyl-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide
CID 27811841
2-(2-bicyclo[2.2.1]heptanyl)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 55576995
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide
CID 124828528
1,3-bis[1-(4-imidazol-1-ylphenyl)ethyl]urea
CID 174999274
N-[2-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]amino]-2-oxoethyl]cyclohexanecarboxamide
CID 9118452
3-(2,5-dioxopyrrolidin-1-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]propanamide
CID 18112952
2-(2-bicyclo[2.2.1]heptanyl)-N-(1-pyridin-2-ylethyl)acetamide
CID 42905846
2-(2-bicyclo[2.2.1]heptanyl)-N-[1-(5-methylfuran-2-yl)ethyl]acetamide
CID 51187782
1-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-[(1R)-1-phenylethyl]urea
CID 36870824
3-(2-hydroxyphenyl)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]propanamide
CID 27812010
N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 31360865
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-naphthalen-2-ylacetamide
CID 43003584

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide?
The IUPAC name of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide (CID 98614205) is 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide is C[C@@H](NC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide?
The InChIKey is CMQNREIZXHEGOQ-FZCLSBEQSA-N. The full InChI is InChI=1S/C20H25N3O/c1-14(16-4-6-19(7-5-16)23-9-8-21-13-23)22-20(24)12-18-11-15-2-3-17(18)10-15/h4-9,13-15,17-18H,2-3,10-12H2,1H3,(H,22,24)/t14-,15+,17+,18+/m1/s1.
What are the key properties of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide?
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide has a molecular weight of 323.44 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide is sourced from PubChem (CID 98614205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).