N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-phenylpropanamide

C17H17BrN2O — CID 5409588

IUPACN-[(E)-1-(4-bromophenyl)ethylideneamino]-3-phenylpropanamide
SMILESC/C(=N\NC(=O)CCc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrN2O/c1-13(15-8-10-16(18)11-9-15)19-20-17(21)12-7-14-5-3-2-4-6-14/h2-6,8-11H,7,12H2,1H3,(H,20,21)/b19-13+
InChIKeyLJQSCDCWROSSBE-CPNJWEJPSA-N
MW345.24 g/mol
LogP3.92
Rot. Bonds5

About N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-phenylpropanamide

N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-phenylpropanamide (PubChem CID 5409588) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(E)-1-(4-bromophenyl)ethylideneamino]-3-phenylpropanamide
PubChem CID5409588
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC NameN-[(E)-1-(4-bromophenyl)ethylideneamino]-3-phenylpropanamide
SMILESC/C(=N\NC(=O)CCc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrN2O/c1-13(15-8-10-16(18)11-9-15)19-20-17(21)12-7-14-5-3-2-4-6-14/h2-6,8-11H,7,12H2,1H3,(H,20,21)/b19-13+
InChIKeyLJQSCDCWROSSBE-CPNJWEJPSA-N
XLogP3.92
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-phenylpropanamide?
The IUPAC name of N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-phenylpropanamide (CID 5409588) is N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-phenylpropanamide.
What is the SMILES notation for N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-phenylpropanamide?
The canonical SMILES for N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-phenylpropanamide is C/C(=N\NC(=O)CCc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-phenylpropanamide?
The InChIKey is LJQSCDCWROSSBE-CPNJWEJPSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-13(15-8-10-16(18)11-9-15)19-20-17(21)12-7-14-5-3-2-4-6-14/h2-6,8-11H,7,12H2,1H3,(H,20,21)/b19-13+.
What are the key properties of N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-phenylpropanamide?
N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-phenylpropanamide has a molecular weight of 345.24 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-phenylpropanamide is sourced from PubChem (CID 5409588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).