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

C16H22N2O4 — CID 11907144

IUPACN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-nitrophenoxy)acetamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H22N2O4/c1-11-4-3-5-15(12(11)2)17-16(19)10-22-14-8-6-13(7-9-14)18(20)21/h6-9,11-12,15H,3-5,10H2,1-2H3,(H,17,19)/t11-,12-,15+/m1/s1
InChIKeyDPPXQABADLIVFS-JMSVASOKSA-N
MW306.36 g/mol
LogP2.91
Rot. Bonds5

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

N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-nitrophenoxy)acetamide (PubChem CID 11907144) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-nitrophenoxy)acetamide
PubChem CID11907144
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC NameN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-nitrophenoxy)acetamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H22N2O4/c1-11-4-3-5-15(12(11)2)17-16(19)10-22-14-8-6-13(7-9-14)18(20)21/h6-9,11-12,15H,3-5,10H2,1-2H3,(H,17,19)/t11-,12-,15+/m1/s1
InChIKeyDPPXQABADLIVFS-JMSVASOKSA-N
XLogP2.91
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.91
H-Bond Donors ≤ 51
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

N-(2,3-dimethylcyclohexyl)-2-(4-nitrophenyl)acetamide
CID 51165974
2-(2-chloro-4-nitrophenoxy)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11907226
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-formyl-4-nitrophenoxy)acetamide
CID 11925852
N-(2,3-dimethylcyclohexyl)-4-nitrobenzamide
CID 3684866
N-(2-methylcyclohexyl)-2-(3-nitrophenoxy)acetamide
CID 18077039
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 11917580
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-(3,5-dimethylphenoxy)acetamide
CID 11919770
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 11913589
2-(4-chloro-2-nitrophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11920384
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 11914750
2-(4-chloro-3-methylphenoxy)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11916036
2-(3,5-dichlorophenoxy)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11906049

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-nitrophenoxy)acetamide (CID 11907144) is N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-nitrophenoxy)acetamide is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-nitrophenoxy)acetamide?
The InChIKey is DPPXQABADLIVFS-JMSVASOKSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-11-4-3-5-15(12(11)2)17-16(19)10-22-14-8-6-13(7-9-14)18(20)21/h6-9,11-12,15H,3-5,10H2,1-2H3,(H,17,19)/t11-,12-,15+/m1/s1.
What are the key properties of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-nitrophenoxy)acetamide?
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-nitrophenoxy)acetamide has a molecular weight of 306.36 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 11907144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).