(2E,4Z)-N-benzyl-3-ethenyl-5-methylhepta-2,4,6-trien-2-amine;1-(6-fluoro-3H-inden-1-yl)ethanone;molecular hydrogen

C28H34FNO — CID 144654658

IUPAC(2E,4Z)-N-benzyl-3-ethenyl-5-methylhepta-2,4,6-trien-2-amine;1-(6-fluoro-3H-inden-1-yl)ethanone;molecular hydrogen
SMILESC=C/C(C)=C\C(C=C)=C(/C)NCc1ccccc1.CC(=O)C1=CCc2ccc(F)cc21.[H][H].[H][H]
InChIInChI=1S/C17H21N.C11H9FO.2H2/c1-5-14(3)12-17(6-2)15(4)18-13-16-10-8-7-9-11-16;1-7(13)10-5-3-8-2-4-9(12)6-11(8)10;;/h5-12,18H,1-2,13H2,3-4H3;2,4-6H,3H2,1H3;2*1H/b14-12-,17-15+;;;
InChIKeyNBNVNQVDBGJTLZ-WLGVQTASSA-N
MW419.58 g/mol
LogP7.21
Rot. Bonds7

About (2E,4Z)-N-benzyl-3-ethenyl-5-methylhepta-2,4,6-trien-2-amine;1-(6-fluoro-3H-inden-1-yl)ethanone;molecular hydrogen

(2E,4Z)-N-benzyl-3-ethenyl-5-methylhepta-2,4,6-trien-2-amine;1-(6-fluoro-3H-inden-1-yl)ethanone;molecular hydrogen (PubChem CID 144654658) has the molecular formula C28H34FNO and a molecular weight of 419.58 g/mol. Its IUPAC name is (2E,4Z)-N-benzyl-3-ethenyl-5-methylhepta-2,4,6-trien-2-amine;1-(6-fluoro-3H-inden-1-yl)ethanone;molecular hydrogen.

Molecular Properties

Compound Name(2E,4Z)-N-benzyl-3-ethenyl-5-methylhepta-2,4,6-trien-2-amine;1-(6-fluoro-3H-inden-1-yl)ethanone;molecular hydrogen
PubChem CID144654658
Molecular FormulaC28H34FNO
Molecular Weight419.58 g/mol
Exact Mass419.26
IUPAC Name(2E,4Z)-N-benzyl-3-ethenyl-5-methylhepta-2,4,6-trien-2-amine;1-(6-fluoro-3H-inden-1-yl)ethanone;molecular hydrogen
SMILESC=C/C(C)=C\C(C=C)=C(/C)NCc1ccccc1.CC(=O)C1=CCc2ccc(F)cc21.[H][H].[H][H]
InChIInChI=1S/C17H21N.C11H9FO.2H2/c1-5-14(3)12-17(6-2)15(4)18-13-16-10-8-7-9-11-16;1-7(13)10-5-3-8-2-4-9(12)6-11(8)10;;/h5-12,18H,1-2,13H2,3-4H3;2,4-6H,3H2,1H3;2*1H/b14-12-,17-15+;;;
InChIKeyNBNVNQVDBGJTLZ-WLGVQTASSA-N
XLogP7.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.58
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,4Z)-N-benzyl-3-ethenyl-5-methylhepta-2,4,6-trien-2-amine
CID 144654659
(2E)-N-benzyl-2-(7-fluoro-3,4-dihydro-2H-naphthalen-1-ylidene)acetamide
CID 19698804
N-benzyl-2-[(3E)-6-fluoro-2-methyl-3-(pyridin-4-ylmethylidene)inden-1-yl]acetamide;hydrochloride
CID 6507936
2-(benzylamino)acetic acid;formic acid;(3Z)-3-methylhexa-1,3,5-triene
CID 162685353
N-(benzylcarbamoyl)-2-(4-fluoro-2-methylanilino)acetamide
CID 26439790
(Z)-4-[(3-fluorophenyl)methylamino]-3-methylbut-2-enoic acid
CID 103236482
N-benzyl-N'-[(4-fluorophenyl)methyl]butanediamide
CID 91939014
4-(benzylamino)-3-chloropent-3-en-2-one
CID 155817862
N-benzyl-5-fluoro-1H-indole-2-carboxamide;ethane
CID 144936015
N-benzyl-5-fluoro-2,3-dihydroindole-1-carboxamide
CID 110747443
(2,4-difluorophenyl) 2-(benzylamino)-2-oxoacetate
CID 58981575
1-benzyl-3-[2-(2,4-difluorophenyl)ethyl]urea
CID 110775874

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-N-benzyl-3-ethenyl-5-methylhepta-2,4,6-trien-2-amine;1-(6-fluoro-3H-inden-1-yl)ethanone;molecular hydrogen?
The IUPAC name of (2E,4Z)-N-benzyl-3-ethenyl-5-methylhepta-2,4,6-trien-2-amine;1-(6-fluoro-3H-inden-1-yl)ethanone;molecular hydrogen (CID 144654658) is (2E,4Z)-N-benzyl-3-ethenyl-5-methylhepta-2,4,6-trien-2-amine;1-(6-fluoro-3H-inden-1-yl)ethanone;molecular hydrogen.
What is the SMILES notation for (2E,4Z)-N-benzyl-3-ethenyl-5-methylhepta-2,4,6-trien-2-amine;1-(6-fluoro-3H-inden-1-yl)ethanone;molecular hydrogen?
The canonical SMILES for (2E,4Z)-N-benzyl-3-ethenyl-5-methylhepta-2,4,6-trien-2-amine;1-(6-fluoro-3H-inden-1-yl)ethanone;molecular hydrogen is C=C/C(C)=C\C(C=C)=C(/C)NCc1ccccc1.CC(=O)C1=CCc2ccc(F)cc21.[H][H].[H][H].
What is the InChIKey of (2E,4Z)-N-benzyl-3-ethenyl-5-methylhepta-2,4,6-trien-2-amine;1-(6-fluoro-3H-inden-1-yl)ethanone;molecular hydrogen?
The InChIKey is NBNVNQVDBGJTLZ-WLGVQTASSA-N. The full InChI is InChI=1S/C17H21N.C11H9FO.2H2/c1-5-14(3)12-17(6-2)15(4)18-13-16-10-8-7-9-11-16;1-7(13)10-5-3-8-2-4-9(12)6-11(8)10;;/h5-12,18H,1-2,13H2,3-4H3;2,4-6H,3H2,1H3;2*1H/b14-12-,17-15+;;;.
What are the key properties of (2E,4Z)-N-benzyl-3-ethenyl-5-methylhepta-2,4,6-trien-2-amine;1-(6-fluoro-3H-inden-1-yl)ethanone;molecular hydrogen?
(2E,4Z)-N-benzyl-3-ethenyl-5-methylhepta-2,4,6-trien-2-amine;1-(6-fluoro-3H-inden-1-yl)ethanone;molecular hydrogen has a molecular weight of 419.58 g/mol, XLogP of 7.21, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-N-benzyl-3-ethenyl-5-methylhepta-2,4,6-trien-2-amine;1-(6-fluoro-3H-inden-1-yl)ethanone;molecular hydrogen is sourced from PubChem (CID 144654658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).