N-(2-cyano-4-ethoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide

C21H21N3O5 — CID 100748199

IUPACN-(2-cyano-4-ethoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide
SMILESCCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)c(C#N)c1
InChIInChI=1S/C21H21N3O5/c1-2-29-18-7-8-19(15(13-18)14-22)23-20(25)21(9-11-28-12-10-21)16-3-5-17(6-4-16)24(26)27/h3-8,13H,2,9-12H2,1H3,(H,23,25)
InChIKeyUDMAPKGALHDGFB-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.55
Rot. Bonds6

About N-(2-cyano-4-ethoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide

N-(2-cyano-4-ethoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide (PubChem CID 100748199) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is N-(2-cyano-4-ethoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-(2-cyano-4-ethoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide
PubChem CID100748199
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC NameN-(2-cyano-4-ethoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide
SMILESCCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)c(C#N)c1
InChIInChI=1S/C21H21N3O5/c1-2-29-18-7-8-19(15(13-18)14-22)23-20(25)21(9-11-28-12-10-21)16-3-5-17(6-4-16)24(26)27/h3-8,13H,2,9-12H2,1H3,(H,23,25)
InChIKeyUDMAPKGALHDGFB-UHFFFAOYSA-N
XLogP3.55
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-(4-chlorophenyl)-N-(2-cyano-4-propoxyphenyl)oxane-4-carboxamide
CID 100749727
[3-cyano-4-[[1-(4-nitrophenyl)cyclopentanecarbonyl]amino]phenyl] acetate
CID 100719496
1-(4-chlorophenyl)-N-(2-cyano-4-ethoxyphenyl)cyclohexane-1-carboxamide
CID 100746676
N-(4-butoxy-2-cyanophenyl)-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 100744352
N-(2-cyano-4-propoxyphenyl)-4-(2,4-dichlorophenyl)oxane-4-carboxamide
CID 100749973
4-(2-chlorophenyl)-N-(2-cyano-4-propoxyphenyl)oxane-4-carboxamide
CID 100749467
N-(2-cyano-4-propoxyphenyl)-1-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 100747593
N-(2-cyano-4-methoxyphenyl)-4-(3-methylphenyl)oxane-4-carboxamide
CID 100748457
N-(3-methyl-4-propoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide
CID 100680217
N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide
CID 100680272
N-(2-chloro-4-nitrophenyl)-4-phenyloxane-4-carboxamide
CID 2952053
N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 100744362

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-4-ethoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide?
The IUPAC name of N-(2-cyano-4-ethoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide (CID 100748199) is N-(2-cyano-4-ethoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide.
What is the SMILES notation for N-(2-cyano-4-ethoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide?
The canonical SMILES for N-(2-cyano-4-ethoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide is CCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)c(C#N)c1.
What is the InChIKey of N-(2-cyano-4-ethoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide?
The InChIKey is UDMAPKGALHDGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-2-29-18-7-8-19(15(13-18)14-22)23-20(25)21(9-11-28-12-10-21)16-3-5-17(6-4-16)24(26)27/h3-8,13H,2,9-12H2,1H3,(H,23,25).
What are the key properties of N-(2-cyano-4-ethoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide?
N-(2-cyano-4-ethoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide has a molecular weight of 395.42 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-4-ethoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide is sourced from PubChem (CID 100748199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).