N-[(E)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide

C22H25FN4O4 — CID 50859391

IUPACN-[(E)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide
SMILESCC1CC(C)(C)N(C)c2cc(F)c(/C=N/NC(=O)COc3ccccc3[N+](=O)[O-])cc21
InChIInChI=1S/C22H25FN4O4/c1-14-11-22(2,3)26(4)19-10-17(23)15(9-16(14)19)12-24-25-21(28)13-31-20-8-6-5-7-18(20)27(29)30/h5-10,12,14H,11,13H2,1-4H3,(H,25,28)/b24-12+
InChIKeyVGBNJRKALUGMLI-WYMPLXKRSA-N
MW428.46 g/mol
LogP3.98
Rot. Bonds6

About N-[(E)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide

N-[(E)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide (PubChem CID 50859391) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is N-[(E)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide
PubChem CID50859391
Molecular FormulaC22H25FN4O4
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC NameN-[(E)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide
SMILESCC1CC(C)(C)N(C)c2cc(F)c(/C=N/NC(=O)COc3ccccc3[N+](=O)[O-])cc21
InChIInChI=1S/C22H25FN4O4/c1-14-11-22(2,3)26(4)19-10-17(23)15(9-16(14)19)12-24-25-21(28)13-31-20-8-6-5-7-18(20)27(29)30/h5-10,12,14H,11,13H2,1-4H3,(H,25,28)/b24-12+
InChIKeyVGBNJRKALUGMLI-WYMPLXKRSA-N
XLogP3.98
TPSA97.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 50860407
2-(4-chlorophenoxy)-N-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
CID 133203456
2-(3-bromophenoxy)-N-[(Z)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
CID 133170547
N-[(Z)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-pyrrol-1-ylbenzamide
CID 50859397
2-(3-bromophenoxy)-N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
CID 50863315
2-(3-chlorophenoxy)-N-[(Z)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
CID 133203490
2-(4-bromophenoxy)-N-[(Z)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
CID 50858476
N-[(Z)-(2,6-difluorophenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 9467225
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 136757938
2-[3-(dimethylamino)phenoxy]-N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
CID 50863316
N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-2-phenylacetamide
CID 99885786
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 7332490

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-[(E)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide (CID 50859391) is N-[(E)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(E)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-[(E)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide is CC1CC(C)(C)N(C)c2cc(F)c(/C=N/NC(=O)COc3ccccc3[N+](=O)[O-])cc21.
What is the InChIKey of N-[(E)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide?
The InChIKey is VGBNJRKALUGMLI-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H25FN4O4/c1-14-11-22(2,3)26(4)19-10-17(23)15(9-16(14)19)12-24-25-21(28)13-31-20-8-6-5-7-18(20)27(29)30/h5-10,12,14H,11,13H2,1-4H3,(H,25,28)/b24-12+.
What are the key properties of N-[(E)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide?
N-[(E)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide has a molecular weight of 428.46 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 50859391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).