N-ethyl-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]propan-1-amine;methanol;prop-1-ene;(E)-5,5,5-trifluoro-4-methyl-2-methylidenepent-3-en-1-amine

C37H47F3N4O — CID 142817384

IUPACN-ethyl-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]propan-1-amine;methanol;prop-1-ene;(E)-5,5,5-trifluoro-4-methyl-2-methylidenepent-3-en-1-amine
SMILESC=C(/C=C(\C)C(F)(F)F)CN.C=CC.CCCN(CC)Cc1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1.CO
InChIInChI=1S/C26H27N3.C7H10F3N.C3H6.CH4O/c1-3-18-29(4-2)19-20-14-16-22(17-15-20)26-25(21-10-6-5-7-11-21)27-23-12-8-9-13-24(23)28-26;1-5(4-11)3-6(2)7(8,9)10;1-3-2;1-2/h5-17H,3-4,18-19H2,1-2H3;3H,1,4,11H2,2H3;3H,1H2,2H3;2H,1H3/b;6-3+;;
InChIKeySQGUOPFEKAKZQU-PQOMQPEBSA-N
MW620.80 g/mol
LogP9.01
Rot. Bonds9

About N-ethyl-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]propan-1-amine;methanol;prop-1-ene;(E)-5,5,5-trifluoro-4-methyl-2-methylidenepent-3-en-1-amine

N-ethyl-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]propan-1-amine;methanol;prop-1-ene;(E)-5,5,5-trifluoro-4-methyl-2-methylidenepent-3-en-1-amine (PubChem CID 142817384) has the molecular formula C37H47F3N4O and a molecular weight of 620.80 g/mol. Its IUPAC name is N-ethyl-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]propan-1-amine;methanol;prop-1-ene;(E)-5,5,5-trifluoro-4-methyl-2-methylidenepent-3-en-1-amine.

Molecular Properties

Compound NameN-ethyl-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]propan-1-amine;methanol;prop-1-ene;(E)-5,5,5-trifluoro-4-methyl-2-methylidenepent-3-en-1-amine
PubChem CID142817384
Molecular FormulaC37H47F3N4O
Molecular Weight620.80 g/mol
Exact Mass620.37
IUPAC NameN-ethyl-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]propan-1-amine;methanol;prop-1-ene;(E)-5,5,5-trifluoro-4-methyl-2-methylidenepent-3-en-1-amine
SMILESC=C(/C=C(\C)C(F)(F)F)CN.C=CC.CCCN(CC)Cc1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1.CO
InChIInChI=1S/C26H27N3.C7H10F3N.C3H6.CH4O/c1-3-18-29(4-2)19-20-14-16-22(17-15-20)26-25(21-10-6-5-7-11-21)27-23-12-8-9-13-24(23)28-26;1-5(4-11)3-6(2)7(8,9)10;1-3-2;1-2/h5-17H,3-4,18-19H2,1-2H3;3H,1,4,11H2,2H3;3H,1H2,2H3;2H,1H3/b;6-3+;;
InChIKeySQGUOPFEKAKZQU-PQOMQPEBSA-N
XLogP9.01
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.80
LogP ≤ 59.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Methylphenyl)-3-phenylquinoxaline
CID 2295348
2-[4-(3-Phenylquinoxalin-2-yl)phenyl]propan-2-amine
CID 9819282
2-[[2-Propynyl(4-methylphenyl)amino]methyl]-3-phenyl-7-trifl uoromethylquinoxaline
CID 24203165
2-[[2-Methyl(3,4-difluorophenyl)amino]methyl]-3-phenyl-7-tri fluoromethylquinoxaline
CID 24204221
2,3-Bis(4-fluorophenyl)quinoxaline
CID 2260050
3-[2-[[6-[[m-Tolylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethylamino]propan-1-ol
CID 463788
3-[2-[[6-[[Benzyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridyl]methyl-(m-tolylmethyl)amino]ethylamino]propan-1-ol
CID 467642
3-[2-[m-Tolylmethyl-[[6-[[m-tolylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridyl]methyl]amino]ethylamino]propan-1-ol
CID 467644
3-[2-[[6-[[Bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridyl]methyl-(m-tolylmethyl)amino]ethylamino]propan-1-ol
CID 467647
2-{1-(3,4-Difluorobenzyl)-4-[(3-methylquinoxalin-2-yl)methyl]piperazin-2-yl}ethanol
CID 16190568
2-{1-(4-Methylbenzyl)-4-[(3-methylquinoxalin-2-yl)methyl]piperazin-2-yl}ethanol
CID 16190878
2-[2-Methyl(4-fluorophenyl)amino]methyl]-3-phenyl-7-trifluor omethylquinoxaline
CID 24204135

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]propan-1-amine;methanol;prop-1-ene;(E)-5,5,5-trifluoro-4-methyl-2-methylidenepent-3-en-1-amine?
The IUPAC name of N-ethyl-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]propan-1-amine;methanol;prop-1-ene;(E)-5,5,5-trifluoro-4-methyl-2-methylidenepent-3-en-1-amine (CID 142817384) is N-ethyl-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]propan-1-amine;methanol;prop-1-ene;(E)-5,5,5-trifluoro-4-methyl-2-methylidenepent-3-en-1-amine.
What is the SMILES notation for N-ethyl-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]propan-1-amine;methanol;prop-1-ene;(E)-5,5,5-trifluoro-4-methyl-2-methylidenepent-3-en-1-amine?
The canonical SMILES for N-ethyl-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]propan-1-amine;methanol;prop-1-ene;(E)-5,5,5-trifluoro-4-methyl-2-methylidenepent-3-en-1-amine is C=C(/C=C(\C)C(F)(F)F)CN.C=CC.CCCN(CC)Cc1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1.CO.
What is the InChIKey of N-ethyl-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]propan-1-amine;methanol;prop-1-ene;(E)-5,5,5-trifluoro-4-methyl-2-methylidenepent-3-en-1-amine?
The InChIKey is SQGUOPFEKAKZQU-PQOMQPEBSA-N. The full InChI is InChI=1S/C26H27N3.C7H10F3N.C3H6.CH4O/c1-3-18-29(4-2)19-20-14-16-22(17-15-20)26-25(21-10-6-5-7-11-21)27-23-12-8-9-13-24(23)28-26;1-5(4-11)3-6(2)7(8,9)10;1-3-2;1-2/h5-17H,3-4,18-19H2,1-2H3;3H,1,4,11H2,2H3;3H,1H2,2H3;2H,1H3/b;6-3+;;.
What are the key properties of N-ethyl-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]propan-1-amine;methanol;prop-1-ene;(E)-5,5,5-trifluoro-4-methyl-2-methylidenepent-3-en-1-amine?
N-ethyl-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]propan-1-amine;methanol;prop-1-ene;(E)-5,5,5-trifluoro-4-methyl-2-methylidenepent-3-en-1-amine has a molecular weight of 620.80 g/mol, XLogP of 9.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]propan-1-amine;methanol;prop-1-ene;(E)-5,5,5-trifluoro-4-methyl-2-methylidenepent-3-en-1-amine is sourced from PubChem (CID 142817384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).