(E)-2-[(benzylamino)methyl]-3-(2,4-dichlorophenyl)-1-phenylprop-2-en-1-one

C23H19Cl2NO — CID 142404394

IUPAC(E)-2-[(benzylamino)methyl]-3-(2,4-dichlorophenyl)-1-phenylprop-2-en-1-one
SMILESO=C(/C(=C/c1ccc(Cl)cc1Cl)CNCc1ccccc1)c1ccccc1
InChIInChI=1S/C23H19Cl2NO/c24-21-12-11-19(22(25)14-21)13-20(23(27)18-9-5-2-6-10-18)16-26-15-17-7-3-1-4-8-17/h1-14,26H,15-16H2/b20-13+
InChIKeyHFFJJJXCTMMPFS-DEDYPNTBSA-N
MW396.32 g/mol
LogP6.05
Rot. Bonds7

About (E)-2-[(benzylamino)methyl]-3-(2,4-dichlorophenyl)-1-phenylprop-2-en-1-one

(E)-2-[(benzylamino)methyl]-3-(2,4-dichlorophenyl)-1-phenylprop-2-en-1-one (PubChem CID 142404394) has the molecular formula C23H19Cl2NO and a molecular weight of 396.32 g/mol. Its IUPAC name is (E)-2-[(benzylamino)methyl]-3-(2,4-dichlorophenyl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-[(benzylamino)methyl]-3-(2,4-dichlorophenyl)-1-phenylprop-2-en-1-one
PubChem CID142404394
Molecular FormulaC23H19Cl2NO
Molecular Weight396.32 g/mol
Exact Mass395.08
IUPAC Name(E)-2-[(benzylamino)methyl]-3-(2,4-dichlorophenyl)-1-phenylprop-2-en-1-one
SMILESO=C(/C(=C/c1ccc(Cl)cc1Cl)CNCc1ccccc1)c1ccccc1
InChIInChI=1S/C23H19Cl2NO/c24-21-12-11-19(22(25)14-21)13-20(23(27)18-9-5-2-6-10-18)16-26-15-17-7-3-1-4-8-17/h1-14,26H,15-16H2/b20-13+
InChIKeyHFFJJJXCTMMPFS-DEDYPNTBSA-N
XLogP6.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.32
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(2,4-dichlorophenyl)-2-phenylprop-2-enoic acid
CID 43132115
N-benzyl-2-[(2,4-dichlorophenyl)methylamino]acetamide
CID 60647537
(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoic acid
CID 6209843
3-(2,4-dichlorophenyl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 2931488
[(E)-4-(2,4-dichlorophenyl)-3-(4-methoxybenzoyl)but-3-enyl] acetate
CID 118736219
3-(2,4-dichlorophenyl)-N-[4-[(2-phenylacetyl)amino]phenyl]prop-2-enamide
CID 5139454
3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid
CID 103233798
2-(benzylamino)-N-[2-(3-chlorophenyl)ethyl]acetamide
CID 108996409
methyl (Z)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 67271124
2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid
CID 3322960
methyl (E)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 58952572
(E)-3-(2,4-dichlorophenyl)-N,N-diphenylprop-2-enamide
CID 2343564

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(benzylamino)methyl]-3-(2,4-dichlorophenyl)-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-2-[(benzylamino)methyl]-3-(2,4-dichlorophenyl)-1-phenylprop-2-en-1-one (CID 142404394) is (E)-2-[(benzylamino)methyl]-3-(2,4-dichlorophenyl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-2-[(benzylamino)methyl]-3-(2,4-dichlorophenyl)-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-2-[(benzylamino)methyl]-3-(2,4-dichlorophenyl)-1-phenylprop-2-en-1-one is O=C(/C(=C/c1ccc(Cl)cc1Cl)CNCc1ccccc1)c1ccccc1.
What is the InChIKey of (E)-2-[(benzylamino)methyl]-3-(2,4-dichlorophenyl)-1-phenylprop-2-en-1-one?
The InChIKey is HFFJJJXCTMMPFS-DEDYPNTBSA-N. The full InChI is InChI=1S/C23H19Cl2NO/c24-21-12-11-19(22(25)14-21)13-20(23(27)18-9-5-2-6-10-18)16-26-15-17-7-3-1-4-8-17/h1-14,26H,15-16H2/b20-13+.
What are the key properties of (E)-2-[(benzylamino)methyl]-3-(2,4-dichlorophenyl)-1-phenylprop-2-en-1-one?
(E)-2-[(benzylamino)methyl]-3-(2,4-dichlorophenyl)-1-phenylprop-2-en-1-one has a molecular weight of 396.32 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(benzylamino)methyl]-3-(2,4-dichlorophenyl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 142404394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).