N,N-diethyl-4-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]aniline

C25H34FN3 — CID 50861679

IUPACN,N-diethyl-4-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]aniline
SMILESCCN(CC)c1ccc(/N=C/c2cc3c(cc2F)N(CC)C(C)(C)CC3C)cc1
InChIInChI=1S/C25H34FN3/c1-7-28(8-2)21-12-10-20(11-13-21)27-17-19-14-22-18(4)16-25(5,6)29(9-3)24(22)15-23(19)26/h10-15,17-18H,7-9,16H2,1-6H3/b27-17+
InChIKeyCVUNJTGYLVKOBM-WPWMEQJKSA-N
MW395.57 g/mol
LogP6.53
Rot. Bonds6

About N,N-diethyl-4-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]aniline

N,N-diethyl-4-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]aniline (PubChem CID 50861679) has the molecular formula C25H34FN3 and a molecular weight of 395.57 g/mol. Its IUPAC name is N,N-diethyl-4-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]aniline
PubChem CID50861679
Molecular FormulaC25H34FN3
Molecular Weight395.57 g/mol
Exact Mass395.27
IUPAC NameN,N-diethyl-4-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]aniline
SMILESCCN(CC)c1ccc(/N=C/c2cc3c(cc2F)N(CC)C(C)(C)CC3C)cc1
InChIInChI=1S/C25H34FN3/c1-7-28(8-2)21-12-10-20(11-13-21)27-17-19-14-22-18(4)16-25(5,6)29(9-3)24(22)15-23(19)26/h10-15,17-18H,7-9,16H2,1-6H3/b27-17+
InChIKeyCVUNJTGYLVKOBM-WPWMEQJKSA-N
XLogP6.53
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.57
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]aniline?
The IUPAC name of N,N-diethyl-4-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]aniline (CID 50861679) is N,N-diethyl-4-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]aniline.
What is the SMILES notation for N,N-diethyl-4-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]aniline?
The canonical SMILES for N,N-diethyl-4-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]aniline is CCN(CC)c1ccc(/N=C/c2cc3c(cc2F)N(CC)C(C)(C)CC3C)cc1.
What is the InChIKey of N,N-diethyl-4-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]aniline?
The InChIKey is CVUNJTGYLVKOBM-WPWMEQJKSA-N. The full InChI is InChI=1S/C25H34FN3/c1-7-28(8-2)21-12-10-20(11-13-21)27-17-19-14-22-18(4)16-25(5,6)29(9-3)24(22)15-23(19)26/h10-15,17-18H,7-9,16H2,1-6H3/b27-17+.
What are the key properties of N,N-diethyl-4-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]aniline?
N,N-diethyl-4-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]aniline has a molecular weight of 395.57 g/mol, XLogP of 6.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]aniline is sourced from PubChem (CID 50861679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).