N'-methoxy-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide

C24H22F3N3O — CID 153251882

IUPACN'-methoxy-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide
SMILESCON=C(N)c1ccc(N2CCCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1
InChIInChI=1S/C24H22F3N3O/c1-31-29-23(28)17-6-11-21(12-7-17)30-14-2-3-19-15-18(8-13-22(19)30)16-4-9-20(10-5-16)24(25,26)27/h4-13,15H,2-3,14H2,1H3,(H2,28,29)
InChIKeyWTMNVTWNSBUGBR-UHFFFAOYSA-N
MW425.45 g/mol
LogP5.72
Rot. Bonds4

About N'-methoxy-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide

N'-methoxy-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide (PubChem CID 153251882) has the molecular formula C24H22F3N3O and a molecular weight of 425.45 g/mol. Its IUPAC name is N'-methoxy-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-methoxy-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide
PubChem CID153251882
Molecular FormulaC24H22F3N3O
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC NameN'-methoxy-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide
SMILESCON=C(N)c1ccc(N2CCCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1
InChIInChI=1S/C24H22F3N3O/c1-31-29-23(28)17-6-11-21(12-7-17)30-14-2-3-19-15-18(8-13-22(19)30)16-4-9-20(10-5-16)24(25,26)27/h4-13,15H,2-3,14H2,1H3,(H2,28,29)
InChIKeyWTMNVTWNSBUGBR-UHFFFAOYSA-N
XLogP5.72
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.45
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[3-(Trifluoromethyl)phenyl]-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
CID 10295716
N-hydroxy-N'-phenyl-4-(4-phenylpiperazin-1-yl)-3-(trifluoromethyl)benzenecarboximidamide
CID 60105235
N-Hydroxy-4-[6-(4-trifluoromethyl-phenyl)-3,4-dihydro-2H-quinolin-1-yl]-benzamidine
CID 86665131
1-Benzyl-7-(trifluoromethyl)-2,3-dihydroquinolin-4(1H)-one O-methyl oxime
CID 87105748
N'-hydroxy-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide
CID 87237874
[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]methanimine
CID 89121330
2-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]propane-1,3-diimine
CID 123527708
2-[1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]propane-1,3-diimine
CID 123864674
N-methyl-10-[2-methyl-4-(trifluoromethyl)phenyl]acridin-9-imine
CID 135209440
3-{4-[6-(4-Trifluoromethyl-phenyl)-3,4-dihydro-2H-quinolin-1-yl]-phenyl}-4H-[1,2,4]oxadiazol-5-one
CID 135926521
3-[4-[8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136932221
1-ethyl-N-methoxy-6-(trifluoromethyl)-2,3-dihydroquinolin-4-imine
CID 141191919

Frequently Asked Questions

What is the IUPAC name of N'-methoxy-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide?
The IUPAC name of N'-methoxy-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide (CID 153251882) is N'-methoxy-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide.
What is the SMILES notation for N'-methoxy-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide?
The canonical SMILES for N'-methoxy-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide is CON=C(N)c1ccc(N2CCCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1.
What is the InChIKey of N'-methoxy-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide?
The InChIKey is WTMNVTWNSBUGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O/c1-31-29-23(28)17-6-11-21(12-7-17)30-14-2-3-19-15-18(8-13-22(19)30)16-4-9-20(10-5-16)24(25,26)27/h4-13,15H,2-3,14H2,1H3,(H2,28,29).
What are the key properties of N'-methoxy-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide?
N'-methoxy-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide has a molecular weight of 425.45 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methoxy-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide is sourced from PubChem (CID 153251882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).