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

C18H21ClN2O2 — CID 98750854

IUPACN-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-chloro-4-cyanophenoxy)acetamide
SMILESC[C@@H](NC(=O)COc1ccc(C#N)cc1Cl)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C18H21ClN2O2/c1-11(15-7-12-2-4-14(15)6-12)21-18(22)10-23-17-5-3-13(9-20)8-16(17)19/h3,5,8,11-12,14-15H,2,4,6-7,10H2,1H3,(H,21,22)/t11-,12+,14+,15-/m1/s1
InChIKeyUNNABPWYGSSCCC-PAPYEOQZSA-N
MW332.83 g/mol
LogP3.53
Rot. Bonds5

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

N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-chloro-4-cyanophenoxy)acetamide (PubChem CID 98750854) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-chloro-4-cyanophenoxy)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-chloro-4-cyanophenoxy)acetamide
PubChem CID98750854
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC NameN-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-chloro-4-cyanophenoxy)acetamide
SMILESC[C@@H](NC(=O)COc1ccc(C#N)cc1Cl)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C18H21ClN2O2/c1-11(15-7-12-2-4-14(15)6-12)21-18(22)10-23-17-5-3-13(9-20)8-16(17)19/h3,5,8,11-12,14-15H,2,4,6-7,10H2,1H3,(H,21,22)/t11-,12+,14+,15-/m1/s1
InChIKeyUNNABPWYGSSCCC-PAPYEOQZSA-N
XLogP3.53
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2,4-dichlorophenoxy)acetamide
CID 98408205
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-chlorophenoxy)acetamide
CID 129376161
N-[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 897091
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2-cyanophenoxy)acetamide
CID 24698326
2-(2-chloro-4-cyanophenoxy)-N-propan-2-ylacetamide
CID 8976290
2-(2-chloro-4-cyanophenoxy)-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 8976737
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-phenoxyacetamide
CID 2932687
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-bromo-2-fluorophenoxy)acetamide
CID 42970246
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3-chlorophenoxy)acetamide
CID 98408218
N-[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-tert-butyl-4-methylphenoxy)acetamide
CID 50904841
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-fluorophenoxy)acetamide
CID 3878614
[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 98288932

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-chloro-4-cyanophenoxy)acetamide?
The IUPAC name of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-chloro-4-cyanophenoxy)acetamide (CID 98750854) is N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-chloro-4-cyanophenoxy)acetamide.
What is the SMILES notation for N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-chloro-4-cyanophenoxy)acetamide?
The canonical SMILES for N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-chloro-4-cyanophenoxy)acetamide is C[C@@H](NC(=O)COc1ccc(C#N)cc1Cl)[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-chloro-4-cyanophenoxy)acetamide?
The InChIKey is UNNABPWYGSSCCC-PAPYEOQZSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c1-11(15-7-12-2-4-14(15)6-12)21-18(22)10-23-17-5-3-13(9-20)8-16(17)19/h3,5,8,11-12,14-15H,2,4,6-7,10H2,1H3,(H,21,22)/t11-,12+,14+,15-/m1/s1.
What are the key properties of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-chloro-4-cyanophenoxy)acetamide?
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-chloro-4-cyanophenoxy)acetamide has a molecular weight of 332.83 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-chloro-4-cyanophenoxy)acetamide is sourced from PubChem (CID 98750854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).