ethane;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3,5,6,7,8-hexahydro-1H-quinazolin-4-imine;N'-propylmethanimidamide

C22H34F3N5 — CID 142127797

IUPACethane;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3,5,6,7,8-hexahydro-1H-quinazolin-4-imine;N'-propylmethanimidamide
SMILESC/N=C1\NC(c2ccccc2C(F)(F)F)NC2=C1CCCC2.CC.CCC/N=C/N
InChIInChI=1S/C16H18F3N3.C4H10N2.C2H6/c1-20-14-11-7-3-5-9-13(11)21-15(22-14)10-6-2-4-8-12(10)16(17,18)19;1-2-3-6-4-5;1-2/h2,4,6,8,15,21H,3,5,7,9H2,1H3,(H,20,22);4H,2-3H2,1H3,(H2,5,6);1-2H3
InChIKeyVGQJRYWGOZMONF-UHFFFAOYSA-N
MW425.54 g/mol
LogP5.16
Rot. Bonds3

About ethane;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3,5,6,7,8-hexahydro-1H-quinazolin-4-imine;N'-propylmethanimidamide

ethane;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3,5,6,7,8-hexahydro-1H-quinazolin-4-imine;N'-propylmethanimidamide (PubChem CID 142127797) has the molecular formula C22H34F3N5 and a molecular weight of 425.54 g/mol. Its IUPAC name is ethane;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3,5,6,7,8-hexahydro-1H-quinazolin-4-imine;N'-propylmethanimidamide.

Molecular Properties

Compound Nameethane;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3,5,6,7,8-hexahydro-1H-quinazolin-4-imine;N'-propylmethanimidamide
PubChem CID142127797
Molecular FormulaC22H34F3N5
Molecular Weight425.54 g/mol
Exact Mass425.28
IUPAC Nameethane;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3,5,6,7,8-hexahydro-1H-quinazolin-4-imine;N'-propylmethanimidamide
SMILESC/N=C1\NC(c2ccccc2C(F)(F)F)NC2=C1CCCC2.CC.CCC/N=C/N
InChIInChI=1S/C16H18F3N3.C4H10N2.C2H6/c1-20-14-11-7-3-5-9-13(11)21-15(22-14)10-6-2-4-8-12(10)16(17,18)19;1-2-3-6-4-5;1-2/h2,4,6,8,15,21H,3,5,7,9H2,1H3,(H,20,22);4H,2-3H2,1H3,(H2,5,6);1-2H3
InChIKeyVGQJRYWGOZMONF-UHFFFAOYSA-N
XLogP5.16
TPSA74.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.54
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-methyl-1-phenylethanamine;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-imine;pentane
CID 142125593
6-cyclohexyl-N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrimidin-4-imine;1-cyclopropylethanamine;ethane;pentan-1-amine
CID 142127007
ethane;1-fluoro-2-methyl-3-propylbenzene;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrido[3,2-d]pyrimidin-4-imine;propane
CID 142127713
N-[1-(3,5-difluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydroquinazolin-4-amine;pentane
CID 142127632
1-methanidyl-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-ium
CID 140732903
N-(pyrrolidin-2-ylmethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 106603566
N-(piperidin-2-ylmethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 106622610
propyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3105983
2-methyl-2-propan-2-yl-6-[2-(trifluoromethyl)phenyl]morpholine
CID 114497441
(4R)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 743168
(4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 743171
(Z)-[1-ethyl-6-[2-[2-(trifluoromethyl)phenyl]phenyl]piperidin-2-ylidene]methanamine
CID 143417048

Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3,5,6,7,8-hexahydro-1H-quinazolin-4-imine;N'-propylmethanimidamide?
The IUPAC name of ethane;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3,5,6,7,8-hexahydro-1H-quinazolin-4-imine;N'-propylmethanimidamide (CID 142127797) is ethane;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3,5,6,7,8-hexahydro-1H-quinazolin-4-imine;N'-propylmethanimidamide.
What is the SMILES notation for ethane;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3,5,6,7,8-hexahydro-1H-quinazolin-4-imine;N'-propylmethanimidamide?
The canonical SMILES for ethane;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3,5,6,7,8-hexahydro-1H-quinazolin-4-imine;N'-propylmethanimidamide is C/N=C1\NC(c2ccccc2C(F)(F)F)NC2=C1CCCC2.CC.CCC/N=C/N.
What is the InChIKey of ethane;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3,5,6,7,8-hexahydro-1H-quinazolin-4-imine;N'-propylmethanimidamide?
The InChIKey is VGQJRYWGOZMONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3.C4H10N2.C2H6/c1-20-14-11-7-3-5-9-13(11)21-15(22-14)10-6-2-4-8-12(10)16(17,18)19;1-2-3-6-4-5;1-2/h2,4,6,8,15,21H,3,5,7,9H2,1H3,(H,20,22);4H,2-3H2,1H3,(H2,5,6);1-2H3.
What are the key properties of ethane;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3,5,6,7,8-hexahydro-1H-quinazolin-4-imine;N'-propylmethanimidamide?
ethane;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3,5,6,7,8-hexahydro-1H-quinazolin-4-imine;N'-propylmethanimidamide has a molecular weight of 425.54 g/mol, XLogP of 5.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3,5,6,7,8-hexahydro-1H-quinazolin-4-imine;N'-propylmethanimidamide is sourced from PubChem (CID 142127797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).