(E)-1-(benzylamino)-2-(2-bromophenyl)-1-(4-methylphenyl)hept-1-en-3-one

C27H28BrNO — CID 166174375

IUPAC(E)-1-(benzylamino)-2-(2-bromophenyl)-1-(4-methylphenyl)hept-1-en-3-one
SMILESCCCCC(=O)/C(=C(/NCc1ccccc1)c1ccc(C)cc1)c1ccccc1Br
InChIInChI=1S/C27H28BrNO/c1-3-4-14-25(30)26(23-12-8-9-13-24(23)28)27(22-17-15-20(2)16-18-22)29-19-21-10-6-5-7-11-21/h5-13,15-18,29H,3-4,14,19H2,1-2H3/b27-26+
InChIKeyDOBNWIWSQDOMSX-CYYJNZCTSA-N
MW462.43 g/mol
LogP7.17
Rot. Bonds9

About (E)-1-(benzylamino)-2-(2-bromophenyl)-1-(4-methylphenyl)hept-1-en-3-one

(E)-1-(benzylamino)-2-(2-bromophenyl)-1-(4-methylphenyl)hept-1-en-3-one (PubChem CID 166174375) has the molecular formula C27H28BrNO and a molecular weight of 462.43 g/mol. Its IUPAC name is (E)-1-(benzylamino)-2-(2-bromophenyl)-1-(4-methylphenyl)hept-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(benzylamino)-2-(2-bromophenyl)-1-(4-methylphenyl)hept-1-en-3-one
PubChem CID166174375
Molecular FormulaC27H28BrNO
Molecular Weight462.43 g/mol
Exact Mass461.14
IUPAC Name(E)-1-(benzylamino)-2-(2-bromophenyl)-1-(4-methylphenyl)hept-1-en-3-one
SMILESCCCCC(=O)/C(=C(/NCc1ccccc1)c1ccc(C)cc1)c1ccccc1Br
InChIInChI=1S/C27H28BrNO/c1-3-4-14-25(30)26(23-12-8-9-13-24(23)28)27(22-17-15-20(2)16-18-22)29-19-21-10-6-5-7-11-21/h5-13,15-18,29H,3-4,14,19H2,1-2H3/b27-26+
InChIKeyDOBNWIWSQDOMSX-CYYJNZCTSA-N
XLogP7.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.43
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1-(benzylamino)-2-(2-bromophenyl)-1-(4-methylphenyl)hept-1-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6E)-6-[(benzylamino)-(4-methylphenyl)methylidene]decan-5-one
CID 166174293
(E)-1-(benzylamino)-2-phenyl-1-[4-(trifluoromethyl)phenyl]hept-1-en-3-one
CID 166174337
(E)-1-(benzylamino)-1-naphthalen-2-yl-2-phenylhept-1-en-3-one
CID 166174313
2-N-benzyl-1-N-pentylbenzene-1,2-dicarboxamide
CID 164886020
copper;bis(4-methylbenzoate);phenylmethanamine
CID 71473626
N-benzylundecanamide
CID 5078198
2-bromo-N-[[4-(dimethylcarbamoyl)phenyl]methyl]benzamide
CID 134039227
N-benzyl-4-[2-(4-methylbenzoyl)hydrazinyl]-4-oxobutanamide
CID 3334492
N-benzyl-4-bromooctanamide
CID 174470522
2-bromo-N'-[1-(4-methylphenyl)but-1-enyl]benzohydrazide
CID 4134592
1-[(4-methylphenyl)methyl]-3-pentylurea
CID 3834489
N-[(4-methylphenyl)methyl]heptanamide
CID 4159981

Frequently Asked Questions

What is the IUPAC name of (E)-1-(benzylamino)-2-(2-bromophenyl)-1-(4-methylphenyl)hept-1-en-3-one?
The IUPAC name of (E)-1-(benzylamino)-2-(2-bromophenyl)-1-(4-methylphenyl)hept-1-en-3-one (CID 166174375) is (E)-1-(benzylamino)-2-(2-bromophenyl)-1-(4-methylphenyl)hept-1-en-3-one.
What is the SMILES notation for (E)-1-(benzylamino)-2-(2-bromophenyl)-1-(4-methylphenyl)hept-1-en-3-one?
The canonical SMILES for (E)-1-(benzylamino)-2-(2-bromophenyl)-1-(4-methylphenyl)hept-1-en-3-one is CCCCC(=O)/C(=C(/NCc1ccccc1)c1ccc(C)cc1)c1ccccc1Br.
What is the InChIKey of (E)-1-(benzylamino)-2-(2-bromophenyl)-1-(4-methylphenyl)hept-1-en-3-one?
The InChIKey is DOBNWIWSQDOMSX-CYYJNZCTSA-N. The full InChI is InChI=1S/C27H28BrNO/c1-3-4-14-25(30)26(23-12-8-9-13-24(23)28)27(22-17-15-20(2)16-18-22)29-19-21-10-6-5-7-11-21/h5-13,15-18,29H,3-4,14,19H2,1-2H3/b27-26+.
What are the key properties of (E)-1-(benzylamino)-2-(2-bromophenyl)-1-(4-methylphenyl)hept-1-en-3-one?
(E)-1-(benzylamino)-2-(2-bromophenyl)-1-(4-methylphenyl)hept-1-en-3-one has a molecular weight of 462.43 g/mol, XLogP of 7.17, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(benzylamino)-2-(2-bromophenyl)-1-(4-methylphenyl)hept-1-en-3-one is sourced from PubChem (CID 166174375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).