1-(4-ethoxy-3-methylphenyl)-N-[2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]ethenamine;ethylbenzene;propane

C39H49FN2O2 — CID 156718349

IUPAC1-(4-ethoxy-3-methylphenyl)-N-[2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]ethenamine;ethylbenzene;propane
SMILESC=C(NCCc1cc2c(c(-c3ccc(F)cc3)n1)OCC2(C)C)c1ccc(OCC)c(C)c1.CCC.CCc1ccccc1
InChIInChI=1S/C28H31FN2O2.C8H10.C3H8/c1-6-32-25-12-9-21(15-18(25)2)19(3)30-14-13-23-16-24-27(33-17-28(24,4)5)26(31-23)20-7-10-22(29)11-8-20;1-2-8-6-4-3-5-7-8;1-3-2/h7-12,15-16,30H,3,6,13-14,17H2,1-2,4-5H3;3-7H,2H2,1H3;3H2,1-2H3
InChIKeyVLJKSTAZNBDTHT-UHFFFAOYSA-N
MW596.83 g/mol
LogP9.73
Rot. Bonds9

About 1-(4-ethoxy-3-methylphenyl)-N-[2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]ethenamine;ethylbenzene;propane

1-(4-ethoxy-3-methylphenyl)-N-[2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]ethenamine;ethylbenzene;propane (PubChem CID 156718349) has the molecular formula C39H49FN2O2 and a molecular weight of 596.83 g/mol. Its IUPAC name is 1-(4-ethoxy-3-methylphenyl)-N-[2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]ethenamine;ethylbenzene;propane.

Molecular Properties

Compound Name1-(4-ethoxy-3-methylphenyl)-N-[2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]ethenamine;ethylbenzene;propane
PubChem CID156718349
Molecular FormulaC39H49FN2O2
Molecular Weight596.83 g/mol
Exact Mass596.38
IUPAC Name1-(4-ethoxy-3-methylphenyl)-N-[2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]ethenamine;ethylbenzene;propane
SMILESC=C(NCCc1cc2c(c(-c3ccc(F)cc3)n1)OCC2(C)C)c1ccc(OCC)c(C)c1.CCC.CCc1ccccc1
InChIInChI=1S/C28H31FN2O2.C8H10.C3H8/c1-6-32-25-12-9-21(15-18(25)2)19(3)30-14-13-23-16-24-27(33-17-28(24,4)5)26(31-23)20-7-10-22(29)11-8-20;1-2-8-6-4-3-5-7-8;1-3-2/h7-12,15-16,30H,3,6,13-14,17H2,1-2,4-5H3;3-7H,2H2,1H3;3H2,1-2H3
InChIKeyVLJKSTAZNBDTHT-UHFFFAOYSA-N
XLogP9.73
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.83
LogP ≤ 59.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyclopropyloxy-N-[2-[3-(difluoromethyl)-7-(4-fluorophenyl)-3-formyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]-3-methoxybenzamide;methanamine
CID 164911508
4-(2-hydroxyethylamino)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-methylpropyl]benzamide
CID 139332023
acetylene;N-[2-[4-butan-2-yl-5-ethyl-6-(4-fluorophenyl)-2-pyridinyl]ethyl]-1-[3-cyclopropyloxy-4-[(Z)-1-(prop-2-ynylideneamino)prop-1-enyl]phenyl]ethenamine;ethene;methanamine
CID 156718051
3-(aminomethylsulfanyl)-N-[2-[3-(difluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]-5-fluoro-4-(methylideneamino)benzamide
CID 164911066
N-[2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]-1-(methylamino)isoquinoline-6-carboxamide;formamide;methane
CID 165395665
N-[2-[5-ethyl-6-(4-fluorophenyl)-4-(2-methylbutan-2-yl)-2-pyridinyl]ethyl]-1H-indole-5-carboxamide
CID 165395528
3-cyano-8-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide
CID 166782880
3,4-diethoxy-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 7518505
N-[2-[4-(ethyl-methyl-methylidene-λ5-phosphanyl)-6-(3-fluoro-4-methylphenyl)-5-methyl-2-pyridinyl]ethyl]-1-(3-methyl-4-propoxyphenyl)prop-1-en-1-amine
CID 156718008
N-[2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-8-[(1-methylcyclopropyl)carbamoylamino]quinoline-6-carboxamide;sulfanol
CID 156718084
3,6-dimethyl-8-(trifluoromethoxy)quinoline;ethenamine;N-ethenyl-2-[3-fluoro-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethanamine
CID 165395575
N-[2-[3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-3,4-dicyclopropyloxybenzamide
CID 166680777

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-3-methylphenyl)-N-[2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]ethenamine;ethylbenzene;propane?
The IUPAC name of 1-(4-ethoxy-3-methylphenyl)-N-[2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]ethenamine;ethylbenzene;propane (CID 156718349) is 1-(4-ethoxy-3-methylphenyl)-N-[2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]ethenamine;ethylbenzene;propane.
What is the SMILES notation for 1-(4-ethoxy-3-methylphenyl)-N-[2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]ethenamine;ethylbenzene;propane?
The canonical SMILES for 1-(4-ethoxy-3-methylphenyl)-N-[2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]ethenamine;ethylbenzene;propane is C=C(NCCc1cc2c(c(-c3ccc(F)cc3)n1)OCC2(C)C)c1ccc(OCC)c(C)c1.CCC.CCc1ccccc1.
What is the InChIKey of 1-(4-ethoxy-3-methylphenyl)-N-[2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]ethenamine;ethylbenzene;propane?
The InChIKey is VLJKSTAZNBDTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O2.C8H10.C3H8/c1-6-32-25-12-9-21(15-18(25)2)19(3)30-14-13-23-16-24-27(33-17-28(24,4)5)26(31-23)20-7-10-22(29)11-8-20;1-2-8-6-4-3-5-7-8;1-3-2/h7-12,15-16,30H,3,6,13-14,17H2,1-2,4-5H3;3-7H,2H2,1H3;3H2,1-2H3.
What are the key properties of 1-(4-ethoxy-3-methylphenyl)-N-[2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]ethenamine;ethylbenzene;propane?
1-(4-ethoxy-3-methylphenyl)-N-[2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]ethenamine;ethylbenzene;propane has a molecular weight of 596.83 g/mol, XLogP of 9.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-3-methylphenyl)-N-[2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]ethenamine;ethylbenzene;propane is sourced from PubChem (CID 156718349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).