N-benzyl-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide

C26H25N3O3 — CID 10002640

IUPACN-benzyl-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide
SMILESCC(C(=O)NCc1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H25N3O3/c1-17(24(30)27-16-18-10-4-3-5-11-18)25(31)28-23-21-14-7-6-12-19(21)20-13-8-9-15-22(20)29(2)26(23)32/h3-15,17,23H,16H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyVRYUYXCAJGNNHF-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.44
Rot. Bonds5

About N-benzyl-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide

N-benzyl-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide (PubChem CID 10002640) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is N-benzyl-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide.

Molecular Properties

Compound NameN-benzyl-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide
PubChem CID10002640
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC NameN-benzyl-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide
SMILESCC(C(=O)NCc1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H25N3O3/c1-17(24(30)27-16-18-10-4-3-5-11-18)25(31)28-23-21-14-7-6-12-19(21)20-13-8-9-15-22(20)29(2)26(23)32/h3-15,17,23H,16H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyVRYUYXCAJGNNHF-UHFFFAOYSA-N
XLogP3.44
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide?
The IUPAC name of N-benzyl-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide (CID 10002640) is N-benzyl-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide.
What is the SMILES notation for N-benzyl-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide?
The canonical SMILES for N-benzyl-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide is CC(C(=O)NCc1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21.
What is the InChIKey of N-benzyl-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide?
The InChIKey is VRYUYXCAJGNNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-17(24(30)27-16-18-10-4-3-5-11-18)25(31)28-23-21-14-7-6-12-19(21)20-13-8-9-15-22(20)29(2)26(23)32/h3-15,17,23H,16H2,1-2H3,(H,27,30)(H,28,31).
What are the key properties of N-benzyl-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide?
N-benzyl-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide has a molecular weight of 427.50 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide is sourced from PubChem (CID 10002640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).