2-[3-(dimethylamino)phenoxy]-N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide

C26H35FN4O2 — CID 50863316

IUPAC2-[3-(dimethylamino)phenoxy]-N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
SMILESCCCN1c2cc(F)c(/C=N/NC(=O)COc3cccc(N(C)C)c3)cc2C(C)CC1(C)C
InChIInChI=1S/C26H35FN4O2/c1-7-11-31-24-14-23(27)19(12-22(24)18(2)15-26(31,3)4)16-28-29-25(32)17-33-21-10-8-9-20(13-21)30(5)6/h8-10,12-14,16,18H,7,11,15,17H2,1-6H3,(H,29,32)/b28-16+
InChIKeyTUCDAHTXZUBWSQ-LQKURTRISA-N
MW454.59 g/mol
LogP4.92
Rot. Bonds8

About 2-[3-(dimethylamino)phenoxy]-N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide

2-[3-(dimethylamino)phenoxy]-N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide (PubChem CID 50863316) has the molecular formula C26H35FN4O2 and a molecular weight of 454.59 g/mol. Its IUPAC name is 2-[3-(dimethylamino)phenoxy]-N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[3-(dimethylamino)phenoxy]-N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
PubChem CID50863316
Molecular FormulaC26H35FN4O2
Molecular Weight454.59 g/mol
Exact Mass454.27
IUPAC Name2-[3-(dimethylamino)phenoxy]-N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
SMILESCCCN1c2cc(F)c(/C=N/NC(=O)COc3cccc(N(C)C)c3)cc2C(C)CC1(C)C
InChIInChI=1S/C26H35FN4O2/c1-7-11-31-24-14-23(27)19(12-22(24)18(2)15-26(31,3)4)16-28-29-25(32)17-33-21-10-8-9-20(13-21)30(5)6/h8-10,12-14,16,18H,7,11,15,17H2,1-6H3,(H,29,32)/b28-16+
InChIKeyTUCDAHTXZUBWSQ-LQKURTRISA-N
XLogP4.92
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromophenoxy)-N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
CID 50863315
3-bromo-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 50863341
N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide
CID 50863222
3-chloro-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 50863444
2-(4-chlorophenoxy)-N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
CID 50862123
2-(2,4-dibromophenoxy)-N-[(E)-(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
CID 50863929
2-(3-bromophenoxy)-N-[(Z)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
CID 133170547
2-(3-chlorophenoxy)-N-[(Z)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
CID 133203490
2-(4-chlorophenoxy)-N-[(Z)-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]acetamide
CID 124649271
N-[4-[(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]phenyl]acetamide
CID 50863699
N-[(E)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 50859391
2-cyano-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
CID 50861350

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)phenoxy]-N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide?
The IUPAC name of 2-[3-(dimethylamino)phenoxy]-N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide (CID 50863316) is 2-[3-(dimethylamino)phenoxy]-N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-[3-(dimethylamino)phenoxy]-N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide?
The canonical SMILES for 2-[3-(dimethylamino)phenoxy]-N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide is CCCN1c2cc(F)c(/C=N/NC(=O)COc3cccc(N(C)C)c3)cc2C(C)CC1(C)C.
What is the InChIKey of 2-[3-(dimethylamino)phenoxy]-N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide?
The InChIKey is TUCDAHTXZUBWSQ-LQKURTRISA-N. The full InChI is InChI=1S/C26H35FN4O2/c1-7-11-31-24-14-23(27)19(12-22(24)18(2)15-26(31,3)4)16-28-29-25(32)17-33-21-10-8-9-20(13-21)30(5)6/h8-10,12-14,16,18H,7,11,15,17H2,1-6H3,(H,29,32)/b28-16+.
What are the key properties of 2-[3-(dimethylamino)phenoxy]-N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide?
2-[3-(dimethylamino)phenoxy]-N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide has a molecular weight of 454.59 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)phenoxy]-N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide is sourced from PubChem (CID 50863316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).