(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-methylphenyl)-2-phenylpenta-1,4-dien-3-one

C27H27NO — CID 161334450

IUPAC(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-methylphenyl)-2-phenylpenta-1,4-dien-3-one
SMILESC=C(CN(C)Cc1ccccc1)C(=O)/C(=C/c1cccc(C)c1)c1ccccc1
InChIInChI=1S/C27H27NO/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/h4-18H,2,19-20H2,1,3H3/b26-18+
InChIKeyVLVNKNZMDIYFRS-NLRVBDNBSA-N
MW381.52 g/mol
LogP5.79
Rot. Bonds8

About (1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-methylphenyl)-2-phenylpenta-1,4-dien-3-one

(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-methylphenyl)-2-phenylpenta-1,4-dien-3-one (PubChem CID 161334450) has the molecular formula C27H27NO and a molecular weight of 381.52 g/mol. Its IUPAC name is (1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-methylphenyl)-2-phenylpenta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-methylphenyl)-2-phenylpenta-1,4-dien-3-one
PubChem CID161334450
Molecular FormulaC27H27NO
Molecular Weight381.52 g/mol
Exact Mass381.21
IUPAC Name(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-methylphenyl)-2-phenylpenta-1,4-dien-3-one
SMILESC=C(CN(C)Cc1ccccc1)C(=O)/C(=C/c1cccc(C)c1)c1ccccc1
InChIInChI=1S/C27H27NO/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/h4-18H,2,19-20H2,1,3H3/b26-18+
InChIKeyVLVNKNZMDIYFRS-NLRVBDNBSA-N
XLogP5.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.79
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

(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)-4-[[benzyl(methyl)amino]methyl]-1,2-diphenylpenta-1,4-dien-3-one;hydrochloride
CID 162328423
(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
(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
(1Z)-4-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-2-phenylpenta-1,4-dien-3-one
CID 160883905
[2-[benzyl(methyl)amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660735
2-[(4-fluorophenyl)methyl-methylamino]-1-(3-methylphenyl)ethanone
CID 62029617
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
2-[(3-bromophenyl)methyl-methylamino]-1-(3-methylphenyl)ethanone
CID 62035559

Frequently Asked Questions

What is the IUPAC name of (1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-methylphenyl)-2-phenylpenta-1,4-dien-3-one?
The IUPAC name of (1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-methylphenyl)-2-phenylpenta-1,4-dien-3-one (CID 161334450) is (1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-methylphenyl)-2-phenylpenta-1,4-dien-3-one.
What is the SMILES notation for (1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-methylphenyl)-2-phenylpenta-1,4-dien-3-one?
The canonical SMILES for (1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-methylphenyl)-2-phenylpenta-1,4-dien-3-one is C=C(CN(C)Cc1ccccc1)C(=O)/C(=C/c1cccc(C)c1)c1ccccc1.
What is the InChIKey of (1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-methylphenyl)-2-phenylpenta-1,4-dien-3-one?
The InChIKey is VLVNKNZMDIYFRS-NLRVBDNBSA-N. The full InChI is InChI=1S/C27H27NO/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/h4-18H,2,19-20H2,1,3H3/b26-18+.
What are the key properties of (1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-methylphenyl)-2-phenylpenta-1,4-dien-3-one?
(1E)-4-[[benzyl(methyl)amino]methyl]-1-(3-methylphenyl)-2-phenylpenta-1,4-dien-3-one has a molecular weight of 381.52 g/mol, XLogP of 5.79, 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-(3-methylphenyl)-2-phenylpenta-1,4-dien-3-one is sourced from PubChem (CID 161334450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).