(1E)-4-[[benzyl(methyl)amino]methyl]-1,2-diphenylpenta-1,4-dien-3-one;hydrochloride

C26H26ClNO — CID 162328423

IUPAC(1E)-4-[[benzyl(methyl)amino]methyl]-1,2-diphenylpenta-1,4-dien-3-one;hydrochloride
SMILESC=C(CN(C)Cc1ccccc1)C(=O)/C(=C/c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C26H25NO.ClH/c1-21(19-27(2)20-23-14-8-4-9-15-23)26(28)25(24-16-10-5-11-17-24)18-22-12-6-3-7-13-22;/h3-18H,1,19-20H2,2H3;1H/b25-18+;
InChIKeyBAFYNCLLZKDXBP-LHSXHHQOSA-N
MW403.95 g/mol
LogP5.91
Rot. Bonds8

About (1E)-4-[[benzyl(methyl)amino]methyl]-1,2-diphenylpenta-1,4-dien-3-one;hydrochloride

(1E)-4-[[benzyl(methyl)amino]methyl]-1,2-diphenylpenta-1,4-dien-3-one;hydrochloride (PubChem CID 162328423) has the molecular formula C26H26ClNO and a molecular weight of 403.95 g/mol. Its IUPAC name is (1E)-4-[[benzyl(methyl)amino]methyl]-1,2-diphenylpenta-1,4-dien-3-one;hydrochloride.

Molecular Properties

Compound Name(1E)-4-[[benzyl(methyl)amino]methyl]-1,2-diphenylpenta-1,4-dien-3-one;hydrochloride
PubChem CID162328423
Molecular FormulaC26H26ClNO
Molecular Weight403.95 g/mol
Exact Mass403.17
IUPAC Name(1E)-4-[[benzyl(methyl)amino]methyl]-1,2-diphenylpenta-1,4-dien-3-one;hydrochloride
SMILESC=C(CN(C)Cc1ccccc1)C(=O)/C(=C/c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C26H25NO.ClH/c1-21(19-27(2)20-23-14-8-4-9-15-23)26(28)25(24-16-10-5-11-17-24)18-22-12-6-3-7-13-22;/h3-18H,1,19-20H2,2H3;1H/b25-18+;
InChIKeyBAFYNCLLZKDXBP-LHSXHHQOSA-N
XLogP5.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.95
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-methylphenyl)-2-phenylpenta-1,4-dien-3-one
CID 161334450
(1Z)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one
CID 159016802
(1E)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one
CID 159016803
(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
(1E)-1-(3-chlorophenyl)-4-[(dimethylamino)methyl]-2-phenylpenta-1,4-dien-3-one
CID 160883901
(1E)-1-(3-bromophenyl)-4-[(dimethylamino)methyl]-2-phenylpenta-1,4-dien-3-one
CID 160784216
4-[(dimethylamino)methyl]-1-(furan-2-yl)-2-phenylpenta-1,4-dien-3-one
CID 159016801
(1Z)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one;(1E)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one;4-[(dimethylamino)methyl]-1-(furan-2-yl)-2-phenylpenta-1,4-dien-3-one;(1Z)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)-2-phenylpenta-1,4-dien-3-one;bis((1E)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)-2-phenylpenta-1,4-dien-3-one);(1Z)-4-[(dimethylamino)methyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one;heptahydrochloride
CID 159016800
ethyl (E)-2-[[benzyl(methyl)amino]methyl]-3-phenylprop-2-enoate
CID 23652081
1,5-bis[4-(dimethylamino)phenyl]-2,4-diphenylpenta-1,4-dien-3-one
CID 66673921
N-benzyl-N-[(1Z)-3-methyl-1-phenylbuta-1,3-dien-2-yl]acetamide
CID 89172718
2-[benzyl(methyl)amino]acetyl chloride
CID 39254606

Frequently Asked Questions

What is the IUPAC name of (1E)-4-[[benzyl(methyl)amino]methyl]-1,2-diphenylpenta-1,4-dien-3-one;hydrochloride?
The IUPAC name of (1E)-4-[[benzyl(methyl)amino]methyl]-1,2-diphenylpenta-1,4-dien-3-one;hydrochloride (CID 162328423) is (1E)-4-[[benzyl(methyl)amino]methyl]-1,2-diphenylpenta-1,4-dien-3-one;hydrochloride.
What is the SMILES notation for (1E)-4-[[benzyl(methyl)amino]methyl]-1,2-diphenylpenta-1,4-dien-3-one;hydrochloride?
The canonical SMILES for (1E)-4-[[benzyl(methyl)amino]methyl]-1,2-diphenylpenta-1,4-dien-3-one;hydrochloride is C=C(CN(C)Cc1ccccc1)C(=O)/C(=C/c1ccccc1)c1ccccc1.Cl.
What is the InChIKey of (1E)-4-[[benzyl(methyl)amino]methyl]-1,2-diphenylpenta-1,4-dien-3-one;hydrochloride?
The InChIKey is BAFYNCLLZKDXBP-LHSXHHQOSA-N. The full InChI is InChI=1S/C26H25NO.ClH/c1-21(19-27(2)20-23-14-8-4-9-15-23)26(28)25(24-16-10-5-11-17-24)18-22-12-6-3-7-13-22;/h3-18H,1,19-20H2,2H3;1H/b25-18+;.
What are the key properties of (1E)-4-[[benzyl(methyl)amino]methyl]-1,2-diphenylpenta-1,4-dien-3-one;hydrochloride?
(1E)-4-[[benzyl(methyl)amino]methyl]-1,2-diphenylpenta-1,4-dien-3-one;hydrochloride has a molecular weight of 403.95 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-4-[[benzyl(methyl)amino]methyl]-1,2-diphenylpenta-1,4-dien-3-one;hydrochloride is sourced from PubChem (CID 162328423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).