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

C17H22ClN3O3 — CID 98606003

IUPAC2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-N-(2-chloro-4-nitrophenyl)acetamide
SMILESC[C@@H](NCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H22ClN3O3/c1-10(14-7-11-2-3-12(14)6-11)19-9-17(22)20-16-5-4-13(21(23)24)8-15(16)18/h4-5,8,10-12,14,19H,2-3,6-7,9H2,1H3,(H,20,22)/t10-,11+,12+,14-/m1/s1
InChIKeyCCBFCOZNGNYSIH-OWTLIXCDSA-N
MW351.83 g/mol
LogP3.60
Rot. Bonds6

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

2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-N-(2-chloro-4-nitrophenyl)acetamide (PubChem CID 98606003) has the molecular formula C17H22ClN3O3 and a molecular weight of 351.83 g/mol. Its IUPAC name is 2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-N-(2-chloro-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-N-(2-chloro-4-nitrophenyl)acetamide
PubChem CID98606003
Molecular FormulaC17H22ClN3O3
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC Name2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-N-(2-chloro-4-nitrophenyl)acetamide
SMILESC[C@@H](NCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H22ClN3O3/c1-10(14-7-11-2-3-12(14)6-11)19-9-17(22)20-16-5-4-13(21(23)24)8-15(16)18/h4-5,8,10-12,14,19H,2-3,6-7,9H2,1H3,(H,20,22)/t10-,11+,12+,14-/m1/s1
InChIKeyCCBFCOZNGNYSIH-OWTLIXCDSA-N
XLogP3.60
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(4-chloro-2-methylphenyl)acetamide
CID 4852472
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloro-5-nitrobenzamide
CID 98258780
2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(2-fluorophenyl)acetamide
CID 43179815
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853913
N-(2-chloro-4-nitrophenyl)-2-(methylamino)acetamide
CID 43218215
1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-methoxy-4-nitrophenyl)urea
CID 98301037
N-(2-chloro-4-nitrophenyl)-2-(cyclopropylmethylamino)acetamide
CID 60868352
N-(2-chloro-4-nitrophenyl)-2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide
CID 9254310
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-chloro-4-nitrobenzamide
CID 11892754
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4-dinitrobenzamide
CID 98271867
N-(2-chloro-4-nitrophenyl)-4-hydroxypentanamide
CID 79200154
2-(tert-butylamino)-N-(2-chloro-4-nitrophenyl)acetamide
CID 27150066

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-N-(2-chloro-4-nitrophenyl)acetamide?
The IUPAC name of 2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-N-(2-chloro-4-nitrophenyl)acetamide (CID 98606003) is 2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-N-(2-chloro-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-N-(2-chloro-4-nitrophenyl)acetamide?
The canonical SMILES for 2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-N-(2-chloro-4-nitrophenyl)acetamide is C[C@@H](NCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-N-(2-chloro-4-nitrophenyl)acetamide?
The InChIKey is CCBFCOZNGNYSIH-OWTLIXCDSA-N. The full InChI is InChI=1S/C17H22ClN3O3/c1-10(14-7-11-2-3-12(14)6-11)19-9-17(22)20-16-5-4-13(21(23)24)8-15(16)18/h4-5,8,10-12,14,19H,2-3,6-7,9H2,1H3,(H,20,22)/t10-,11+,12+,14-/m1/s1.
What are the key properties of 2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-N-(2-chloro-4-nitrophenyl)acetamide?
2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-N-(2-chloro-4-nitrophenyl)acetamide has a molecular weight of 351.83 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-N-(2-chloro-4-nitrophenyl)acetamide is sourced from PubChem (CID 98606003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).