ethane;N-methyl-1-phenylethanamine;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-imine;pentane

C32H45F3N4 — CID 142125593

IUPACethane;N-methyl-1-phenylethanamine;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-imine;pentane
SMILESC/N=C1\NC(c2ccccc2C(F)(F)F)Nc2ccccc21.CC.CCCCC.CNC(C)c1ccccc1
InChIInChI=1S/C16H14F3N3.C9H13N.C5H12.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;1-8(10-2)9-6-4-3-5-7-9;1-3-5-4-2;1-2/h2-9,15,21H,1H3,(H,20,22);3-8,10H,1-2H3;3-5H2,1-2H3;1-2H3
InChIKeyYBPVKHKKPCYYDW-UHFFFAOYSA-N
MW542.73 g/mol
LogP8.99
Rot. Bonds5

About ethane;N-methyl-1-phenylethanamine;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-imine;pentane

ethane;N-methyl-1-phenylethanamine;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-imine;pentane (PubChem CID 142125593) has the molecular formula C32H45F3N4 and a molecular weight of 542.73 g/mol. Its IUPAC name is ethane;N-methyl-1-phenylethanamine;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-imine;pentane.

Molecular Properties

Compound Nameethane;N-methyl-1-phenylethanamine;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-imine;pentane
PubChem CID142125593
Molecular FormulaC32H45F3N4
Molecular Weight542.73 g/mol
Exact Mass542.36
IUPAC Nameethane;N-methyl-1-phenylethanamine;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-imine;pentane
SMILESC/N=C1\NC(c2ccccc2C(F)(F)F)Nc2ccccc21.CC.CCCCC.CNC(C)c1ccccc1
InChIInChI=1S/C16H14F3N3.C9H13N.C5H12.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;1-8(10-2)9-6-4-3-5-7-9;1-3-5-4-2;1-2/h2-9,15,21H,1H3,(H,20,22);3-8,10H,1-2H3;3-5H2,1-2H3;1-2H3
InChIKeyYBPVKHKKPCYYDW-UHFFFAOYSA-N
XLogP8.99
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.73
LogP ≤ 58.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-1-phenylethanamine;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-imine;pentane?
The IUPAC name of ethane;N-methyl-1-phenylethanamine;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-imine;pentane (CID 142125593) is ethane;N-methyl-1-phenylethanamine;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-imine;pentane.
What is the SMILES notation for ethane;N-methyl-1-phenylethanamine;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-imine;pentane?
The canonical SMILES for ethane;N-methyl-1-phenylethanamine;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-imine;pentane is C/N=C1\NC(c2ccccc2C(F)(F)F)Nc2ccccc21.CC.CCCCC.CNC(C)c1ccccc1.
What is the InChIKey of ethane;N-methyl-1-phenylethanamine;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-imine;pentane?
The InChIKey is YBPVKHKKPCYYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3.C9H13N.C5H12.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;1-8(10-2)9-6-4-3-5-7-9;1-3-5-4-2;1-2/h2-9,15,21H,1H3,(H,20,22);3-8,10H,1-2H3;3-5H2,1-2H3;1-2H3.
What are the key properties of ethane;N-methyl-1-phenylethanamine;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-imine;pentane?
ethane;N-methyl-1-phenylethanamine;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-imine;pentane has a molecular weight of 542.73 g/mol, XLogP of 8.99, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-1-phenylethanamine;N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-imine;pentane is sourced from PubChem (CID 142125593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).