1-ethyl-3-methylpiperidine;N-methyl-6-[(1E,3E)-6-methyl-3-[1-[2-methyl-5-(trifluoromethyl)anilino]ethenyl]hepta-1,3,5-trienyl]quinazolin-2-amine;N-methylpropan-1-amine

C39H55F3N6 — CID 143211032

IUPAC1-ethyl-3-methylpiperidine;N-methyl-6-[(1E,3E)-6-methyl-3-[1-[2-methyl-5-(trifluoromethyl)anilino]ethenyl]hepta-1,3,5-trienyl]quinazolin-2-amine;N-methylpropan-1-amine
SMILESC=C(Nc1cc(C(F)(F)F)ccc1C)C(/C=C/c1ccc2nc(NC)ncc2c1)=C/C=C(C)C.CCCNC.CCN1CCCC(C)C1
InChIInChI=1S/C27H27F3N4.C8H17N.C4H11N/c1-17(2)6-10-21(19(4)33-25-15-23(27(28,29)30)12-7-18(25)3)11-8-20-9-13-24-22(14-20)16-32-26(31-5)34-24;1-3-9-6-4-5-8(2)7-9;1-3-4-5-2/h6-16,33H,4H2,1-3,5H3,(H,31,32,34);8H,3-7H2,1-2H3;5H,3-4H2,1-2H3/b11-8+,21-10+;;
InChIKeyXWCYALNVGXIWKH-TWTZHOGKSA-N
MW664.90 g/mol
LogP9.88
Rot. Bonds10

About 1-ethyl-3-methylpiperidine;N-methyl-6-[(1E,3E)-6-methyl-3-[1-[2-methyl-5-(trifluoromethyl)anilino]ethenyl]hepta-1,3,5-trienyl]quinazolin-2-amine;N-methylpropan-1-amine

1-ethyl-3-methylpiperidine;N-methyl-6-[(1E,3E)-6-methyl-3-[1-[2-methyl-5-(trifluoromethyl)anilino]ethenyl]hepta-1,3,5-trienyl]quinazolin-2-amine;N-methylpropan-1-amine (PubChem CID 143211032) has the molecular formula C39H55F3N6 and a molecular weight of 664.90 g/mol. Its IUPAC name is 1-ethyl-3-methylpiperidine;N-methyl-6-[(1E,3E)-6-methyl-3-[1-[2-methyl-5-(trifluoromethyl)anilino]ethenyl]hepta-1,3,5-trienyl]quinazolin-2-amine;N-methylpropan-1-amine.

Molecular Properties

Compound Name1-ethyl-3-methylpiperidine;N-methyl-6-[(1E,3E)-6-methyl-3-[1-[2-methyl-5-(trifluoromethyl)anilino]ethenyl]hepta-1,3,5-trienyl]quinazolin-2-amine;N-methylpropan-1-amine
PubChem CID143211032
Molecular FormulaC39H55F3N6
Molecular Weight664.90 g/mol
Exact Mass664.44
IUPAC Name1-ethyl-3-methylpiperidine;N-methyl-6-[(1E,3E)-6-methyl-3-[1-[2-methyl-5-(trifluoromethyl)anilino]ethenyl]hepta-1,3,5-trienyl]quinazolin-2-amine;N-methylpropan-1-amine
SMILESC=C(Nc1cc(C(F)(F)F)ccc1C)C(/C=C/c1ccc2nc(NC)ncc2c1)=C/C=C(C)C.CCCNC.CCN1CCCC(C)C1
InChIInChI=1S/C27H27F3N4.C8H17N.C4H11N/c1-17(2)6-10-21(19(4)33-25-15-23(27(28,29)30)12-7-18(25)3)11-8-20-9-13-24-22(14-20)16-32-26(31-5)34-24;1-3-9-6-4-5-8(2)7-9;1-3-4-5-2/h6-16,33H,4H2,1-3,5H3,(H,31,32,34);8H,3-7H2,1-2H3;5H,3-4H2,1-2H3/b11-8+,21-10+;;
InChIKeyXWCYALNVGXIWKH-TWTZHOGKSA-N
XLogP9.88
TPSA65.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.90
LogP ≤ 59.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methylpiperidine;N-methyl-6-[(1E,3E)-6-methyl-3-[1-[2-methyl-5-(trifluoromethyl)anilino]ethenyl]hepta-1,3,5-trienyl]quinazolin-2-amine;N-methylpropan-1-amine?
The IUPAC name of 1-ethyl-3-methylpiperidine;N-methyl-6-[(1E,3E)-6-methyl-3-[1-[2-methyl-5-(trifluoromethyl)anilino]ethenyl]hepta-1,3,5-trienyl]quinazolin-2-amine;N-methylpropan-1-amine (CID 143211032) is 1-ethyl-3-methylpiperidine;N-methyl-6-[(1E,3E)-6-methyl-3-[1-[2-methyl-5-(trifluoromethyl)anilino]ethenyl]hepta-1,3,5-trienyl]quinazolin-2-amine;N-methylpropan-1-amine.
What is the SMILES notation for 1-ethyl-3-methylpiperidine;N-methyl-6-[(1E,3E)-6-methyl-3-[1-[2-methyl-5-(trifluoromethyl)anilino]ethenyl]hepta-1,3,5-trienyl]quinazolin-2-amine;N-methylpropan-1-amine?
The canonical SMILES for 1-ethyl-3-methylpiperidine;N-methyl-6-[(1E,3E)-6-methyl-3-[1-[2-methyl-5-(trifluoromethyl)anilino]ethenyl]hepta-1,3,5-trienyl]quinazolin-2-amine;N-methylpropan-1-amine is C=C(Nc1cc(C(F)(F)F)ccc1C)C(/C=C/c1ccc2nc(NC)ncc2c1)=C/C=C(C)C.CCCNC.CCN1CCCC(C)C1.
What is the InChIKey of 1-ethyl-3-methylpiperidine;N-methyl-6-[(1E,3E)-6-methyl-3-[1-[2-methyl-5-(trifluoromethyl)anilino]ethenyl]hepta-1,3,5-trienyl]quinazolin-2-amine;N-methylpropan-1-amine?
The InChIKey is XWCYALNVGXIWKH-TWTZHOGKSA-N. The full InChI is InChI=1S/C27H27F3N4.C8H17N.C4H11N/c1-17(2)6-10-21(19(4)33-25-15-23(27(28,29)30)12-7-18(25)3)11-8-20-9-13-24-22(14-20)16-32-26(31-5)34-24;1-3-9-6-4-5-8(2)7-9;1-3-4-5-2/h6-16,33H,4H2,1-3,5H3,(H,31,32,34);8H,3-7H2,1-2H3;5H,3-4H2,1-2H3/b11-8+,21-10+;;.
What are the key properties of 1-ethyl-3-methylpiperidine;N-methyl-6-[(1E,3E)-6-methyl-3-[1-[2-methyl-5-(trifluoromethyl)anilino]ethenyl]hepta-1,3,5-trienyl]quinazolin-2-amine;N-methylpropan-1-amine?
1-ethyl-3-methylpiperidine;N-methyl-6-[(1E,3E)-6-methyl-3-[1-[2-methyl-5-(trifluoromethyl)anilino]ethenyl]hepta-1,3,5-trienyl]quinazolin-2-amine;N-methylpropan-1-amine has a molecular weight of 664.90 g/mol, XLogP of 9.88, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methylpiperidine;N-methyl-6-[(1E,3E)-6-methyl-3-[1-[2-methyl-5-(trifluoromethyl)anilino]ethenyl]hepta-1,3,5-trienyl]quinazolin-2-amine;N-methylpropan-1-amine is sourced from PubChem (CID 143211032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).