N-benzyl-N-[(1E,3E)-2,3-dimethylpenta-1,3-dienyl]-1,2,3,6-tetrahydropyridin-4-amine;ethane;3-(trifluoromethoxy)prop-1-ene

C27H43F3N2O — CID 143040842

IUPACN-benzyl-N-[(1E,3E)-2,3-dimethylpenta-1,3-dienyl]-1,2,3,6-tetrahydropyridin-4-amine;ethane;3-(trifluoromethoxy)prop-1-ene
SMILESC/C=C(C)/C(C)=C/N(Cc1ccccc1)C1=CCNCC1.C=CCOC(F)(F)F.CC.CC
InChIInChI=1S/C19H26N2.C4H5F3O.2C2H6/c1-4-16(2)17(3)14-21(19-10-12-20-13-11-19)15-18-8-6-5-7-9-18;1-2-3-8-4(5,6)7;2*1-2/h4-10,14,20H,11-13,15H2,1-3H3;2H,1,3H2;2*1-2H3/b16-4+,17-14+;;;
InChIKeyFYBBDLPMWUNFRP-RIHYMPQYSA-N
MW468.65 g/mol
LogP8.00
Rot. Bonds7

About N-benzyl-N-[(1E,3E)-2,3-dimethylpenta-1,3-dienyl]-1,2,3,6-tetrahydropyridin-4-amine;ethane;3-(trifluoromethoxy)prop-1-ene

N-benzyl-N-[(1E,3E)-2,3-dimethylpenta-1,3-dienyl]-1,2,3,6-tetrahydropyridin-4-amine;ethane;3-(trifluoromethoxy)prop-1-ene (PubChem CID 143040842) has the molecular formula C27H43F3N2O and a molecular weight of 468.65 g/mol. Its IUPAC name is N-benzyl-N-[(1E,3E)-2,3-dimethylpenta-1,3-dienyl]-1,2,3,6-tetrahydropyridin-4-amine;ethane;3-(trifluoromethoxy)prop-1-ene.

Molecular Properties

Compound NameN-benzyl-N-[(1E,3E)-2,3-dimethylpenta-1,3-dienyl]-1,2,3,6-tetrahydropyridin-4-amine;ethane;3-(trifluoromethoxy)prop-1-ene
PubChem CID143040842
Molecular FormulaC27H43F3N2O
Molecular Weight468.65 g/mol
Exact Mass468.33
IUPAC NameN-benzyl-N-[(1E,3E)-2,3-dimethylpenta-1,3-dienyl]-1,2,3,6-tetrahydropyridin-4-amine;ethane;3-(trifluoromethoxy)prop-1-ene
SMILESC/C=C(C)/C(C)=C/N(Cc1ccccc1)C1=CCNCC1.C=CCOC(F)(F)F.CC.CC
InChIInChI=1S/C19H26N2.C4H5F3O.2C2H6/c1-4-16(2)17(3)14-21(19-10-12-20-13-11-19)15-18-8-6-5-7-9-18;1-2-3-8-4(5,6)7;2*1-2/h4-10,14,20H,11-13,15H2,1-3H3;2H,1,3H2;2*1-2H3/b16-4+,17-14+;;;
InChIKeyFYBBDLPMWUNFRP-RIHYMPQYSA-N
XLogP8.00
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.65
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-(trifluoromethyl)benzyl)-N-(3-methoxypropyl)piperidin-4-amine tartaric acid salt
CID 44411316
3-(3,4-difluorophenyl)-1,7-dimethyl-2,8-dihydro-1H-2,7-naphthyridine
CID 69172537
3-(3,4-difluorophenyl)-7-ethyl-1-methyl-2,8-dihydro-1H-2,7-naphthyridine
CID 69172579
6-[(1-benzyl-1-methyl-2H-pyridin-1-ium-4-yl)oxy]-1-fluorocyclohexa-3,5-diene-1,3-diamine
CID 87669712
(1E,3Z)-5-methoxy-2-N-[2-[4-(trifluoromethyl)phenyl]ethyl]hexa-1,3,5-triene-1,2-diamine
CID 89121411
N-(1-phenylethenyl)-1-propylpiperidin-4-amine;trifluoro(methoxy)methane
CID 91131004
1-[(Z)-2-[1-fluoro-5-(methylamino)pentan-3-yl]oxyethenyl]-N,N-dimethyl-4-phenylpiperidin-4-amine
CID 138724206
N-[(2,6-difluorophenyl)methyl]-4-methoxy-3,7-dihydro-2H-inden-1-amine
CID 141081159
3-N-benzyl-1-N-ethenyl-2-ethyl-4-fluoro-1-N-[(6-methylcyclohexa-1,3,4-trien-1-yl)methyl]butane-1,3-diamine
CID 142196200
heptane;(2E,4E)-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]hepta-2,4,6-trien-2-amine
CID 142550000
ethane;(E)-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]but-2-en-2-amine;2-methoxybuta-1,3-diene;pentane
CID 142550091
butane;(E)-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]but-1-en-1-amine;3-methoxyprop-1-ene;pentane
CID 142550148

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(1E,3E)-2,3-dimethylpenta-1,3-dienyl]-1,2,3,6-tetrahydropyridin-4-amine;ethane;3-(trifluoromethoxy)prop-1-ene?
The IUPAC name of N-benzyl-N-[(1E,3E)-2,3-dimethylpenta-1,3-dienyl]-1,2,3,6-tetrahydropyridin-4-amine;ethane;3-(trifluoromethoxy)prop-1-ene (CID 143040842) is N-benzyl-N-[(1E,3E)-2,3-dimethylpenta-1,3-dienyl]-1,2,3,6-tetrahydropyridin-4-amine;ethane;3-(trifluoromethoxy)prop-1-ene.
What is the SMILES notation for N-benzyl-N-[(1E,3E)-2,3-dimethylpenta-1,3-dienyl]-1,2,3,6-tetrahydropyridin-4-amine;ethane;3-(trifluoromethoxy)prop-1-ene?
The canonical SMILES for N-benzyl-N-[(1E,3E)-2,3-dimethylpenta-1,3-dienyl]-1,2,3,6-tetrahydropyridin-4-amine;ethane;3-(trifluoromethoxy)prop-1-ene is C/C=C(C)/C(C)=C/N(Cc1ccccc1)C1=CCNCC1.C=CCOC(F)(F)F.CC.CC.
What is the InChIKey of N-benzyl-N-[(1E,3E)-2,3-dimethylpenta-1,3-dienyl]-1,2,3,6-tetrahydropyridin-4-amine;ethane;3-(trifluoromethoxy)prop-1-ene?
The InChIKey is FYBBDLPMWUNFRP-RIHYMPQYSA-N. The full InChI is InChI=1S/C19H26N2.C4H5F3O.2C2H6/c1-4-16(2)17(3)14-21(19-10-12-20-13-11-19)15-18-8-6-5-7-9-18;1-2-3-8-4(5,6)7;2*1-2/h4-10,14,20H,11-13,15H2,1-3H3;2H,1,3H2;2*1-2H3/b16-4+,17-14+;;;.
What are the key properties of N-benzyl-N-[(1E,3E)-2,3-dimethylpenta-1,3-dienyl]-1,2,3,6-tetrahydropyridin-4-amine;ethane;3-(trifluoromethoxy)prop-1-ene?
N-benzyl-N-[(1E,3E)-2,3-dimethylpenta-1,3-dienyl]-1,2,3,6-tetrahydropyridin-4-amine;ethane;3-(trifluoromethoxy)prop-1-ene has a molecular weight of 468.65 g/mol, XLogP of 8.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(1E,3E)-2,3-dimethylpenta-1,3-dienyl]-1,2,3,6-tetrahydropyridin-4-amine;ethane;3-(trifluoromethoxy)prop-1-ene is sourced from PubChem (CID 143040842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).