N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromo-2-chloro-6-methylphenoxy)acetamide

C18H23BrClNO2 — CID 98683871

IUPACN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromo-2-chloro-6-methylphenoxy)acetamide
SMILESCc1cc(Br)cc(Cl)c1OCC(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C18H23BrClNO2/c1-10-5-14(19)8-16(20)18(10)23-9-17(22)21-11(2)15-7-12-3-4-13(15)6-12/h5,8,11-13,15H,3-4,6-7,9H2,1-2H3,(H,21,22)/t11-,12-,13-,15-/m0/s1
InChIKeyOOGNZOFNGJOZQA-ABHRYQDASA-N
MW400.74 g/mol
LogP4.73
Rot. Bonds5

About N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromo-2-chloro-6-methylphenoxy)acetamide

N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromo-2-chloro-6-methylphenoxy)acetamide (PubChem CID 98683871) has the molecular formula C18H23BrClNO2 and a molecular weight of 400.74 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromo-2-chloro-6-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromo-2-chloro-6-methylphenoxy)acetamide
PubChem CID98683871
Molecular FormulaC18H23BrClNO2
Molecular Weight400.74 g/mol
Exact Mass399.06
IUPAC NameN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromo-2-chloro-6-methylphenoxy)acetamide
SMILESCc1cc(Br)cc(Cl)c1OCC(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C18H23BrClNO2/c1-10-5-14(19)8-16(20)18(10)23-9-17(22)21-11(2)15-7-12-3-4-13(15)6-12/h5,8,11-13,15H,3-4,6-7,9H2,1-2H3,(H,21,22)/t11-,12-,13-,15-/m0/s1
InChIKeyOOGNZOFNGJOZQA-ABHRYQDASA-N
XLogP4.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.74
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 897091
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2,3,5,6-tetrafluorophenoxy)acetamide
CID 98370549
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2,4-dichlorophenoxy)acetamide
CID 98408205
[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 98285393
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-chlorophenoxy)acetamide
CID 129376161
2-(4-bromo-2-chloro-6-methylphenoxy)-N-(3-methylbutan-2-yl)acetamide
CID 4813283
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-bromo-2-fluorophenoxy)acetamide
CID 42970246
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]acetamide
CID 112788177
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3-chlorophenoxy)acetamide
CID 98408218
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(6,8-dichloroquinazolin-4-yl)oxyacetamide
CID 98785322
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-phenoxyacetamide
CID 2932687
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-chloro-4-cyanophenoxy)acetamide
CID 98750854

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromo-2-chloro-6-methylphenoxy)acetamide?
The IUPAC name of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromo-2-chloro-6-methylphenoxy)acetamide (CID 98683871) is N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromo-2-chloro-6-methylphenoxy)acetamide.
What is the SMILES notation for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromo-2-chloro-6-methylphenoxy)acetamide?
The canonical SMILES for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromo-2-chloro-6-methylphenoxy)acetamide is Cc1cc(Br)cc(Cl)c1OCC(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromo-2-chloro-6-methylphenoxy)acetamide?
The InChIKey is OOGNZOFNGJOZQA-ABHRYQDASA-N. The full InChI is InChI=1S/C18H23BrClNO2/c1-10-5-14(19)8-16(20)18(10)23-9-17(22)21-11(2)15-7-12-3-4-13(15)6-12/h5,8,11-13,15H,3-4,6-7,9H2,1-2H3,(H,21,22)/t11-,12-,13-,15-/m0/s1.
What are the key properties of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromo-2-chloro-6-methylphenoxy)acetamide?
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromo-2-chloro-6-methylphenoxy)acetamide has a molecular weight of 400.74 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromo-2-chloro-6-methylphenoxy)acetamide is sourced from PubChem (CID 98683871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).