N-(2,4-dimethylphenyl)-4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]butanamide

C26H33N3O2 — CID 177374611

About N-(2,4-dimethylphenyl)-4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]butanamide

N-(2,4-dimethylphenyl)-4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]butanamide (PubChem CID 177374611) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]butanamide.

Molecular Properties

• Compound Name: N-(2,4-dimethylphenyl)-4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]butanamide
• PubChem CID: 177374611
• Molecular Formula: C26H33N3O2
• Molecular Weight: 419.57 g/mol
• Exact Mass: 419.26
• IUPAC Name: N-(2,4-dimethylphenyl)-4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]butanamide
• SMILES: Cc1ccc(NC(=O)CCC(=O)N2CCCN(C/C=C/c3ccccc3)CC2)c(C)c1
• InChI: InChI=1S/C26H33N3O2/c1-21-11-12-24(22(2)20-21)27-25(30)13-14-26(31)29-17-7-16-28(18-19-29)15-6-10-23-8-4-3-5-9-23/h3-6,8-12,20H,7,13-19H2,1-2H3,(H,27,30)/b10-6+
• InChIKey: IYJUGHDRMVVOAM-UXBLZVDNSA-N
• XLogP: 4.27
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.57
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]butanamide?

The IUPAC name of N-(2,4-dimethylphenyl)-4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]butanamide (CID 177374611) is N-(2,4-dimethylphenyl)-4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]butanamide.

What is the SMILES notation for N-(2,4-dimethylphenyl)-4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]butanamide?

The canonical SMILES for N-(2,4-dimethylphenyl)-4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]butanamide is Cc1ccc(NC(=O)CCC(=O)N2CCCN(C/C=C/c3ccccc3)CC2)c(C)c1.

What is the InChIKey of N-(2,4-dimethylphenyl)-4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]butanamide?

The InChIKey is IYJUGHDRMVVOAM-UXBLZVDNSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-21-11-12-24(22(2)20-21)27-25(30)13-14-26(31)29-17-7-16-28(18-19-29)15-6-10-23-8-4-3-5-9-23/h3-6,8-12,20H,7,13-19H2,1-2H3,(H,27,30)/b10-6+.

What are the key properties of N-(2,4-dimethylphenyl)-4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]butanamide?

N-(2,4-dimethylphenyl)-4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]butanamide has a molecular weight of 419.57 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethylphenyl)-4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]butanamide is sourced from PubChem (CID 177374611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).