(1Z)-4-[[benzyl(methyl)amino]methyl]-1-(3-bromophenyl)-2-phenylpenta-1,4-dien-3-one;(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-bromophenyl)-2-phenylpenta-1,4-dien-3-one;(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-fluorophenyl)-2-phenylpenta-1,4-dien-3-one;(1Z)-4-[[benzyl(methyl)amino]methyl]-1-(3-methylphenyl)-2-phenylpenta-1,4-dien-3-one;tetrahydrochloride

C105H103Br2Cl4FN4O4 — CID 165077538

IUPAC(1Z)-4-[[benzyl(methyl)amino]methyl]-1-(3-bromophenyl)-2-phenylpenta-1,4-dien-3-one;(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-bromophenyl)-2-phenylpenta-1,4-dien-3-one;(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-fluorophenyl)-2-phenylpenta-1,4-dien-3-one;(1Z)-4-[[benzyl(methyl)amino]methyl]-1-(3-methylphenyl)-2-phenylpenta-1,4-dien-3-one;tetrahydrochloride
SMILESC=C(CN(C)Cc1ccccc1)C(=O)/C(=C/c1cccc(Br)c1)c1ccccc1.C=C(CN(C)Cc1ccccc1)C(=O)/C(=C/c1cccc(F)c1)c1ccccc1.C=C(CN(C)Cc1ccccc1)C(=O)/C(=C\c1cccc(Br)c1)c1ccccc1.C=C(CN(C)Cc1ccccc1)C(=O)/C(=C\c1cccc(C)c1)c1ccccc1.Cl.Cl.Cl.Cl
InChIInChI=1S/C27H27NO.2C26H24BrNO.C26H24FNO.4ClH/c1-21-11-10-14-24(17-21)18-26(25-15-8-5-9-16-25)27(29)22(2)19-28(3)20-23-12-6-4-7-13-23;3*1-20(18-28(2)19-21-10-5-3-6-11-21)26(29)25(23-13-7-4-8-14-23)17-22-12-9-15-24(27)16-22;;;;/h4-18H,2,19-20H2,1,3H3;3*3-17H,1,18-19H2,2H3;4*1H/b26-18-;25-17+;25-17-;25-17+;;;;
InChIKeyUBLBZYHVNNRDKL-CMXYECTFSA-N
MW1805.62 g/mol
LogP25.60
Rot. Bonds32

About (1Z)-4-[[benzyl(methyl)amino]methyl]-1-(3-bromophenyl)-2-phenylpenta-1,4-dien-3-one;(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-bromophenyl)-2-phenylpenta-1,4-dien-3-one;(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-fluorophenyl)-2-phenylpenta-1,4-dien-3-one;(1Z)-4-[[benzyl(methyl)amino]methyl]-1-(3-methylphenyl)-2-phenylpenta-1,4-dien-3-one;tetrahydrochloride

(1Z)-4-[[benzyl(methyl)amino]methyl]-1-(3-bromophenyl)-2-phenylpenta-1,4-dien-3-one;(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-bromophenyl)-2-phenylpenta-1,4-dien-3-one;(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-fluorophenyl)-2-phenylpenta-1,4-dien-3-one;(1Z)-4-[[benzyl(methyl)amino]methyl]-1-(3-methylphenyl)-2-phenylpenta-1,4-dien-3-one;tetrahydrochloride (PubChem CID 165077538) has the molecular formula C105H103Br2Cl4FN4O4 and a molecular weight of 1805.62 g/mol. Its IUPAC name is (1Z)-4-[[benzyl(methyl)amino]methyl]-1-(3-bromophenyl)-2-phenylpenta-1,4-dien-3-one;(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-bromophenyl)-2-phenylpenta-1,4-dien-3-one;(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-fluorophenyl)-2-phenylpenta-1,4-dien-3-one;(1Z)-4-[[benzyl(methyl)amino]methyl]-1-(3-methylphenyl)-2-phenylpenta-1,4-dien-3-one;tetrahydrochloride.

Molecular Properties

Compound Name(1Z)-4-[[benzyl(methyl)amino]methyl]-1-(3-bromophenyl)-2-phenylpenta-1,4-dien-3-one;(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-bromophenyl)-2-phenylpenta-1,4-dien-3-one;(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-fluorophenyl)-2-phenylpenta-1,4-dien-3-one;(1Z)-4-[[benzyl(methyl)amino]methyl]-1-(3-methylphenyl)-2-phenylpenta-1,4-dien-3-one;tetrahydrochloride
PubChem CID165077538
Molecular FormulaC105H103Br2Cl4FN4O4
Molecular Weight1805.62 g/mol
Exact Mass1800.51
IUPAC Name(1Z)-4-[[benzyl(methyl)amino]methyl]-1-(3-bromophenyl)-2-phenylpenta-1,4-dien-3-one;(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-bromophenyl)-2-phenylpenta-1,4-dien-3-one;(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-fluorophenyl)-2-phenylpenta-1,4-dien-3-one;(1Z)-4-[[benzyl(methyl)amino]methyl]-1-(3-methylphenyl)-2-phenylpenta-1,4-dien-3-one;tetrahydrochloride
SMILESC=C(CN(C)Cc1ccccc1)C(=O)/C(=C/c1cccc(Br)c1)c1ccccc1.C=C(CN(C)Cc1ccccc1)C(=O)/C(=C/c1cccc(F)c1)c1ccccc1.C=C(CN(C)Cc1ccccc1)C(=O)/C(=C\c1cccc(Br)c1)c1ccccc1.C=C(CN(C)Cc1ccccc1)C(=O)/C(=C\c1cccc(C)c1)c1ccccc1.Cl.Cl.Cl.Cl
InChIInChI=1S/C27H27NO.2C26H24BrNO.C26H24FNO.4ClH/c1-21-11-10-14-24(17-21)18-26(25-15-8-5-9-16-25)27(29)22(2)19-28(3)20-23-12-6-4-7-13-23;3*1-20(18-28(2)19-21-10-5-3-6-11-21)26(29)25(23-13-7-4-8-14-23)17-22-12-9-15-24(27)16-22;;;;/h4-18H,2,19-20H2,1,3H3;3*3-17H,1,18-19H2,2H3;4*1H/b26-18-;25-17+;25-17-;25-17+;;;;
InChIKeyUBLBZYHVNNRDKL-CMXYECTFSA-N
XLogP25.60
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001805.62
LogP ≤ 525.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (1Z)-4-[[benzyl(methyl)amino]methyl]-1-(3-bromophenyl)-2-phenylpenta-1,4-dien-3-one;(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-bromophenyl)-2-phenylpenta-1,4-dien-3-one;(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-fluorophenyl)-2-phenylpenta-1,4-dien-3-one;(1Z)-4-[[benzyl(methyl)amino]methyl]-1-(3-methylphenyl)-2-phenylpenta-1,4-dien-3-one;tetrahydrochloride with MolForge

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Related Compounds

(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-methylphenyl)-2-phenylpenta-1,4-dien-3-one
CID 161334450
(1E)-4-[[benzyl(methyl)amino]methyl]-1,2-diphenylpenta-1,4-dien-3-one;hydrochloride
CID 162328423
(1E)-1-(3-bromophenyl)-4-[(dimethylamino)methyl]-2-phenylpenta-1,4-dien-3-one
CID 160784216
(1E)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one
CID 159016803
(1E)-1-(3-chlorophenyl)-4-[(dimethylamino)methyl]-2-phenylpenta-1,4-dien-3-one
CID 160883901
2-[(3-bromophenyl)methyl-methylamino]-1-(3-methylphenyl)ethanone
CID 62035559
(Z)-3-(3-fluorophenyl)-2-(4-methylphenyl)prop-2-enoic acid
CID 83952437
1-(3-bromophenyl)-2-[methyl-[(4-methylphenyl)methyl]amino]ethanone
CID 62051949
2,4-bis(3-bromophenyl)-1,5-diphenylpenta-1,4-dien-3-one
CID 156774836
N-benzyl-3-(3-fluorophenyl)-N-methylprop-2-enamide
CID 78774303
(Z)-2-(4-ethylphenyl)-3-(3-fluorophenyl)prop-2-enoic acid
CID 83952457
2-[(4-fluorophenyl)methyl-methylamino]-1-(3-methylphenyl)ethanone
CID 62029617

Frequently Asked Questions

What is the IUPAC name of (1Z)-4-[[benzyl(methyl)amino]methyl]-1-(3-bromophenyl)-2-phenylpenta-1,4-dien-3-one;(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-bromophenyl)-2-phenylpenta-1,4-dien-3-one;(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-fluorophenyl)-2-phenylpenta-1,4-dien-3-one;(1Z)-4-[[benzyl(methyl)amino]methyl]-1-(3-methylphenyl)-2-phenylpenta-1,4-dien-3-one;tetrahydrochloride?
The IUPAC name of (1Z)-4-[[benzyl(methyl)amino]methyl]-1-(3-bromophenyl)-2-phenylpenta-1,4-dien-3-one;(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-bromophenyl)-2-phenylpenta-1,4-dien-3-one;(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-fluorophenyl)-2-phenylpenta-1,4-dien-3-one;(1Z)-4-[[benzyl(methyl)amino]methyl]-1-(3-methylphenyl)-2-phenylpenta-1,4-dien-3-one;tetrahydrochloride (CID 165077538) is (1Z)-4-[[benzyl(methyl)amino]methyl]-1-(3-bromophenyl)-2-phenylpenta-1,4-dien-3-one;(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-bromophenyl)-2-phenylpenta-1,4-dien-3-one;(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-fluorophenyl)-2-phenylpenta-1,4-dien-3-one;(1Z)-4-[[benzyl(methyl)amino]methyl]-1-(3-methylphenyl)-2-phenylpenta-1,4-dien-3-one;tetrahydrochloride.
What is the SMILES notation for (1Z)-4-[[benzyl(methyl)amino]methyl]-1-(3-bromophenyl)-2-phenylpenta-1,4-dien-3-one;(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-bromophenyl)-2-phenylpenta-1,4-dien-3-one;(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-fluorophenyl)-2-phenylpenta-1,4-dien-3-one;(1Z)-4-[[benzyl(methyl)amino]methyl]-1-(3-methylphenyl)-2-phenylpenta-1,4-dien-3-one;tetrahydrochloride?
The canonical SMILES for (1Z)-4-[[benzyl(methyl)amino]methyl]-1-(3-bromophenyl)-2-phenylpenta-1,4-dien-3-one;(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-bromophenyl)-2-phenylpenta-1,4-dien-3-one;(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-fluorophenyl)-2-phenylpenta-1,4-dien-3-one;(1Z)-4-[[benzyl(methyl)amino]methyl]-1-(3-methylphenyl)-2-phenylpenta-1,4-dien-3-one;tetrahydrochloride is C=C(CN(C)Cc1ccccc1)C(=O)/C(=C/c1cccc(Br)c1)c1ccccc1.C=C(CN(C)Cc1ccccc1)C(=O)/C(=C/c1cccc(F)c1)c1ccccc1.C=C(CN(C)Cc1ccccc1)C(=O)/C(=C\c1cccc(Br)c1)c1ccccc1.C=C(CN(C)Cc1ccccc1)C(=O)/C(=C\c1cccc(C)c1)c1ccccc1.Cl.Cl.Cl.Cl.
What is the InChIKey of (1Z)-4-[[benzyl(methyl)amino]methyl]-1-(3-bromophenyl)-2-phenylpenta-1,4-dien-3-one;(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-bromophenyl)-2-phenylpenta-1,4-dien-3-one;(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-fluorophenyl)-2-phenylpenta-1,4-dien-3-one;(1Z)-4-[[benzyl(methyl)amino]methyl]-1-(3-methylphenyl)-2-phenylpenta-1,4-dien-3-one;tetrahydrochloride?
The InChIKey is UBLBZYHVNNRDKL-CMXYECTFSA-N. The full InChI is InChI=1S/C27H27NO.2C26H24BrNO.C26H24FNO.4ClH/c1-21-11-10-14-24(17-21)18-26(25-15-8-5-9-16-25)27(29)22(2)19-28(3)20-23-12-6-4-7-13-23;3*1-20(18-28(2)19-21-10-5-3-6-11-21)26(29)25(23-13-7-4-8-14-23)17-22-12-9-15-24(27)16-22;;;;/h4-18H,2,19-20H2,1,3H3;3*3-17H,1,18-19H2,2H3;4*1H/b26-18-;25-17+;25-17-;25-17+;;;;.
What are the key properties of (1Z)-4-[[benzyl(methyl)amino]methyl]-1-(3-bromophenyl)-2-phenylpenta-1,4-dien-3-one;(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-bromophenyl)-2-phenylpenta-1,4-dien-3-one;(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-fluorophenyl)-2-phenylpenta-1,4-dien-3-one;(1Z)-4-[[benzyl(methyl)amino]methyl]-1-(3-methylphenyl)-2-phenylpenta-1,4-dien-3-one;tetrahydrochloride?
(1Z)-4-[[benzyl(methyl)amino]methyl]-1-(3-bromophenyl)-2-phenylpenta-1,4-dien-3-one;(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-bromophenyl)-2-phenylpenta-1,4-dien-3-one;(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-fluorophenyl)-2-phenylpenta-1,4-dien-3-one;(1Z)-4-[[benzyl(methyl)amino]methyl]-1-(3-methylphenyl)-2-phenylpenta-1,4-dien-3-one;tetrahydrochloride has a molecular weight of 1805.62 g/mol, XLogP of 25.60, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-4-[[benzyl(methyl)amino]methyl]-1-(3-bromophenyl)-2-phenylpenta-1,4-dien-3-one;(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-bromophenyl)-2-phenylpenta-1,4-dien-3-one;(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-fluorophenyl)-2-phenylpenta-1,4-dien-3-one;(1Z)-4-[[benzyl(methyl)amino]methyl]-1-(3-methylphenyl)-2-phenylpenta-1,4-dien-3-one;tetrahydrochloride is sourced from PubChem (CID 165077538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).