N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-formyl-4-nitrophenoxy)acetamide

C17H22N2O5 — CID 11925852

IUPACN-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-formyl-4-nitrophenoxy)acetamide
SMILESC[C@H]1[C@@H](NC(=O)COc2ccc([N+](=O)[O-])cc2C=O)CCC[C@@H]1C
InChIInChI=1S/C17H22N2O5/c1-11-4-3-5-15(12(11)2)18-17(21)10-24-16-7-6-14(19(22)23)8-13(16)9-20/h6-9,11-12,15H,3-5,10H2,1-2H3,(H,18,21)/t11-,12+,15-/m0/s1
InChIKeyDTJNRNOSXIDTNG-ZOWXZIJZSA-N
MW334.37 g/mol
LogP2.73
Rot. Bonds6

About N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-formyl-4-nitrophenoxy)acetamide

N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-formyl-4-nitrophenoxy)acetamide (PubChem CID 11925852) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-formyl-4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-formyl-4-nitrophenoxy)acetamide
PubChem CID11925852
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC NameN-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-formyl-4-nitrophenoxy)acetamide
SMILESC[C@H]1[C@@H](NC(=O)COc2ccc([N+](=O)[O-])cc2C=O)CCC[C@@H]1C
InChIInChI=1S/C17H22N2O5/c1-11-4-3-5-15(12(11)2)18-17(21)10-24-16-7-6-14(19(22)23)8-13(16)9-20/h6-9,11-12,15H,3-5,10H2,1-2H3,(H,18,21)/t11-,12+,15-/m0/s1
InChIKeyDTJNRNOSXIDTNG-ZOWXZIJZSA-N
XLogP2.73
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloro-4-nitrophenoxy)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11907226
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-nitrophenoxy)acetamide
CID 11907144
2-(4-chloro-2-nitrophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11920384
2-(2-chloro-4-nitrophenoxy)-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7865886
2-(2-chloro-4-nitrophenoxy)-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7865889
2-(4-bromo-2-formylphenoxy)-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 7819987
2-(4-bromo-2-formylphenoxy)-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7819985
N-(2,3-dimethylcyclohexyl)-2-(4-nitrophenyl)acetamide
CID 51165974
N-[(1S)-1-cyclopropylethyl]-2-(2-formyl-4-nitrophenoxy)acetamide
CID 8808925
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 11914750
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 11913267
N-(2,3-dimethylcyclohexyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 3518682

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-formyl-4-nitrophenoxy)acetamide?
The IUPAC name of N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-formyl-4-nitrophenoxy)acetamide (CID 11925852) is N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-formyl-4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-formyl-4-nitrophenoxy)acetamide?
The canonical SMILES for N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-formyl-4-nitrophenoxy)acetamide is C[C@H]1[C@@H](NC(=O)COc2ccc([N+](=O)[O-])cc2C=O)CCC[C@@H]1C.
What is the InChIKey of N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-formyl-4-nitrophenoxy)acetamide?
The InChIKey is DTJNRNOSXIDTNG-ZOWXZIJZSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-11-4-3-5-15(12(11)2)18-17(21)10-24-16-7-6-14(19(22)23)8-13(16)9-20/h6-9,11-12,15H,3-5,10H2,1-2H3,(H,18,21)/t11-,12+,15-/m0/s1.
What are the key properties of N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-formyl-4-nitrophenoxy)acetamide?
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-formyl-4-nitrophenoxy)acetamide has a molecular weight of 334.37 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-formyl-4-nitrophenoxy)acetamide is sourced from PubChem (CID 11925852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).