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

C26H25N3O2 — CID 46342441

IUPACN-benzyl-2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
SMILESCc1ccc(C2=Nc3ccccc3N(CC(=O)NCc3ccccc3)C(=O)C2)cc1C
InChIInChI=1S/C26H25N3O2/c1-18-12-13-21(14-19(18)2)23-15-26(31)29(24-11-7-6-10-22(24)28-23)17-25(30)27-16-20-8-4-3-5-9-20/h3-14H,15-17H2,1-2H3,(H,27,30)
InChIKeyCLRXPEMVKZESPY-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.48
Rot. Bonds5

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

N-benzyl-2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide (PubChem CID 46342441) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-benzyl-2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
PubChem CID46342441
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC NameN-benzyl-2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
SMILESCc1ccc(C2=Nc3ccccc3N(CC(=O)NCc3ccccc3)C(=O)C2)cc1C
InChIInChI=1S/C26H25N3O2/c1-18-12-13-21(14-19(18)2)23-15-26(31)29(24-11-7-6-10-22(24)28-23)17-25(30)27-16-20-8-4-3-5-9-20/h3-14H,15-17H2,1-2H3,(H,27,30)
InChIKeyCLRXPEMVKZESPY-UHFFFAOYSA-N
XLogP4.48
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2-phenylethyl)acetamide
CID 46342442
N-benzyl-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 46342431
2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46342432
N-[(4-methoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 53029065
2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 46342438
N-[(4-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 46342433
N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 53029066
2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 20952887
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 53084798
N-(5-chloro-2-methylphenyl)-2-[4-(4-chlorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 20952913
N-(5-methyl-1,2-oxazol-3-yl)-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide
CID 71822051
N-(4-bromo-3-methylphenyl)-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide
CID 20952863

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide?
The IUPAC name of N-benzyl-2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide (CID 46342441) is N-benzyl-2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide?
The canonical SMILES for N-benzyl-2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide is Cc1ccc(C2=Nc3ccccc3N(CC(=O)NCc3ccccc3)C(=O)C2)cc1C.
What is the InChIKey of N-benzyl-2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide?
The InChIKey is CLRXPEMVKZESPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-18-12-13-21(14-19(18)2)23-15-26(31)29(24-11-7-6-10-22(24)28-23)17-25(30)27-16-20-8-4-3-5-9-20/h3-14H,15-17H2,1-2H3,(H,27,30).
What are the key properties of N-benzyl-2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide?
N-benzyl-2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide has a molecular weight of 411.51 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide is sourced from PubChem (CID 46342441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).