N-(8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-2-[2-(4-methylphenyl)ethylidenehydrazinylidene]hexanamide

C25H29ClN4O2 — CID 123651868

IUPACN-(8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-2-[2-(4-methylphenyl)ethylidenehydrazinylidene]hexanamide
SMILESCCCCC(=NN=CCc1ccc(C)cc1)C(=O)NC1CCc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C25H29ClN4O2/c1-3-4-5-22(30-27-15-14-18-8-6-17(2)7-9-18)25(32)28-21-13-11-19-10-12-20(26)16-23(19)29-24(21)31/h6-10,12,15-16,21H,3-5,11,13-14H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyVQBWYLVFYZMNBO-UHFFFAOYSA-N
MW452.99 g/mol
LogP4.88
Rot. Bonds8

About N-(8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-2-[2-(4-methylphenyl)ethylidenehydrazinylidene]hexanamide

N-(8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-2-[2-(4-methylphenyl)ethylidenehydrazinylidene]hexanamide (PubChem CID 123651868) has the molecular formula C25H29ClN4O2 and a molecular weight of 452.99 g/mol. Its IUPAC name is N-(8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-2-[2-(4-methylphenyl)ethylidenehydrazinylidene]hexanamide.

Molecular Properties

Compound NameN-(8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-2-[2-(4-methylphenyl)ethylidenehydrazinylidene]hexanamide
PubChem CID123651868
Molecular FormulaC25H29ClN4O2
Molecular Weight452.99 g/mol
Exact Mass452.20
IUPAC NameN-(8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-2-[2-(4-methylphenyl)ethylidenehydrazinylidene]hexanamide
SMILESCCCCC(=NN=CCc1ccc(C)cc1)C(=O)NC1CCc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C25H29ClN4O2/c1-3-4-5-22(30-27-15-14-18-8-6-17(2)7-9-18)25(32)28-21-13-11-19-10-12-20(26)16-23(19)29-24(21)31/h6-10,12,15-16,21H,3-5,11,13-14H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyVQBWYLVFYZMNBO-UHFFFAOYSA-N
XLogP4.88
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-2-[2-(4-methylphenyl)ethylidenehydrazinylidene]hexanamide?
The IUPAC name of N-(8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-2-[2-(4-methylphenyl)ethylidenehydrazinylidene]hexanamide (CID 123651868) is N-(8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-2-[2-(4-methylphenyl)ethylidenehydrazinylidene]hexanamide.
What is the SMILES notation for N-(8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-2-[2-(4-methylphenyl)ethylidenehydrazinylidene]hexanamide?
The canonical SMILES for N-(8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-2-[2-(4-methylphenyl)ethylidenehydrazinylidene]hexanamide is CCCCC(=NN=CCc1ccc(C)cc1)C(=O)NC1CCc2ccc(Cl)cc2NC1=O.
What is the InChIKey of N-(8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-2-[2-(4-methylphenyl)ethylidenehydrazinylidene]hexanamide?
The InChIKey is VQBWYLVFYZMNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O2/c1-3-4-5-22(30-27-15-14-18-8-6-17(2)7-9-18)25(32)28-21-13-11-19-10-12-20(26)16-23(19)29-24(21)31/h6-10,12,15-16,21H,3-5,11,13-14H2,1-2H3,(H,28,32)(H,29,31).
What are the key properties of N-(8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-2-[2-(4-methylphenyl)ethylidenehydrazinylidene]hexanamide?
N-(8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-2-[2-(4-methylphenyl)ethylidenehydrazinylidene]hexanamide has a molecular weight of 452.99 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-2-[2-(4-methylphenyl)ethylidenehydrazinylidene]hexanamide is sourced from PubChem (CID 123651868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).