4-bromo-N-[(E)-4-phenylbutan-2-ylideneamino]benzamide

C17H17BrN2O — CID 7563691

IUPAC4-bromo-N-[(E)-4-phenylbutan-2-ylideneamino]benzamide
SMILESC/C(CCc1ccccc1)=N\NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrN2O/c1-13(7-8-14-5-3-2-4-6-14)19-20-17(21)15-9-11-16(18)12-10-15/h2-6,9-12H,7-8H2,1H3,(H,20,21)/b19-13+
InChIKeyDDOLTSMJOWBXBS-CPNJWEJPSA-N
MW345.24 g/mol
LogP4.19
Rot. Bonds5

About 4-bromo-N-[(E)-4-phenylbutan-2-ylideneamino]benzamide

4-bromo-N-[(E)-4-phenylbutan-2-ylideneamino]benzamide (PubChem CID 7563691) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 4-bromo-N-[(E)-4-phenylbutan-2-ylideneamino]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-4-phenylbutan-2-ylideneamino]benzamide
PubChem CID7563691
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name4-bromo-N-[(E)-4-phenylbutan-2-ylideneamino]benzamide
SMILESC/C(CCc1ccccc1)=N\NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrN2O/c1-13(7-8-14-5-3-2-4-6-14)19-20-17(21)15-9-11-16(18)12-10-15/h2-6,9-12H,7-8H2,1H3,(H,20,21)/b19-13+
InChIKeyDDOLTSMJOWBXBS-CPNJWEJPSA-N
XLogP4.19
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 ≤ 54.19
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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Related Compounds

4-bromo-N-[(Z)-[4-oxo-4-(2-phenylethylamino)butan-2-ylidene]amino]benzamide
CID 6382480
4-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide
CID 5331274
3,4-dimethoxy-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide
CID 9232703
N-[(Z)-4-phenylbutan-2-ylideneamino]pyridine-3-carboxamide
CID 9059924
N-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-4-bromobenzamide
CID 4161333
N-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9233501
methyl N-[(Z)-4-phenylbutan-2-ylideneamino]carbamate
CID 9075450
4-bromo-N-(4-methylpentan-2-ylideneamino)benzamide
CID 3098198
N'-[(Z)-4-phenylbutan-2-ylideneamino]oxamide
CID 9120882
N-[1-(4-bromophenyl)ethylideneamino]-4-phenylmethoxybenzamide
CID 4933030
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-(4-phenylbutan-2-ylideneamino)acetamide
CID 4250371
2-(2,4-dibromoanilino)-N-[(E)-4-phenylbutan-2-ylideneamino]acetamide
CID 46502237

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-4-phenylbutan-2-ylideneamino]benzamide?
The IUPAC name of 4-bromo-N-[(E)-4-phenylbutan-2-ylideneamino]benzamide (CID 7563691) is 4-bromo-N-[(E)-4-phenylbutan-2-ylideneamino]benzamide.
What is the SMILES notation for 4-bromo-N-[(E)-4-phenylbutan-2-ylideneamino]benzamide?
The canonical SMILES for 4-bromo-N-[(E)-4-phenylbutan-2-ylideneamino]benzamide is C/C(CCc1ccccc1)=N\NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(E)-4-phenylbutan-2-ylideneamino]benzamide?
The InChIKey is DDOLTSMJOWBXBS-CPNJWEJPSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-13(7-8-14-5-3-2-4-6-14)19-20-17(21)15-9-11-16(18)12-10-15/h2-6,9-12H,7-8H2,1H3,(H,20,21)/b19-13+.
What are the key properties of 4-bromo-N-[(E)-4-phenylbutan-2-ylideneamino]benzamide?
4-bromo-N-[(E)-4-phenylbutan-2-ylideneamino]benzamide has a molecular weight of 345.24 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-4-phenylbutan-2-ylideneamino]benzamide is sourced from PubChem (CID 7563691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).