N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide

C27H26ClN3O3 — CID 53084798

About N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide

N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide (PubChem CID 53084798) has the molecular formula C27H26ClN3O3 and a molecular weight of 475.98 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
• PubChem CID: 53084798
• Molecular Formula: C27H26ClN3O3
• Molecular Weight: 475.98 g/mol
• Exact Mass: 475.17
• IUPAC Name: N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
• SMILES: COc1cc(Cl)c(C)cc1NC(=O)CN1C(=O)CC(c2ccc(C)c(C)c2)=Nc2ccccc21
• InChI: InChI=1S/C27H26ClN3O3/c1-16-9-10-19(11-17(16)2)22-14-27(33)31(24-8-6-5-7-21(24)29-22)15-26(32)30-23-12-18(3)20(28)13-25(23)34-4/h5-13H,14-15H2,1-4H3,(H,30,32)
• InChIKey: LUVHQAHAMMVMMR-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.98
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide?

The IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide (CID 53084798) is N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide.

What is the SMILES notation for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide?

The canonical SMILES for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide is COc1cc(Cl)c(C)cc1NC(=O)CN1C(=O)CC(c2ccc(C)c(C)c2)=Nc2ccccc21.

What is the InChIKey of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide?

The InChIKey is LUVHQAHAMMVMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O3/c1-16-9-10-19(11-17(16)2)22-14-27(33)31(24-8-6-5-7-21(24)29-22)15-26(32)30-23-12-18(3)20(28)13-25(23)34-4/h5-13H,14-15H2,1-4H3,(H,30,32).

What are the key properties of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide?

N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide has a molecular weight of 475.98 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide is sourced from PubChem (CID 53084798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).