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

C26H25N3O3 — CID 46342438

IUPAC2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CN2C(=O)CC(c3ccc(C)c(C)c3)=Nc3ccccc32)c1
InChIInChI=1S/C26H25N3O3/c1-17-11-12-19(13-18(17)2)23-15-26(31)29(24-10-5-4-9-22(24)28-23)16-25(30)27-20-7-6-8-21(14-20)32-3/h4-14H,15-16H2,1-3H3,(H,27,30)
InChIKeyUGNBYPZZRVNNNM-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.81
Rot. Bonds5

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

2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methoxyphenyl)acetamide (PubChem CID 46342438) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methoxyphenyl)acetamide
PubChem CID46342438
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CN2C(=O)CC(c3ccc(C)c(C)c3)=Nc3ccccc32)c1
InChIInChI=1S/C26H25N3O3/c1-17-11-12-19(13-18(17)2)23-15-26(31)29(24-10-5-4-9-22(24)28-23)16-25(30)27-20-7-6-8-21(14-20)32-3/h4-14H,15-16H2,1-3H3,(H,27,30)
InChIKeyUGNBYPZZRVNNNM-UHFFFAOYSA-N
XLogP4.81
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 46342407
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-benzyl-2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 46342441
2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2-phenylethyl)acetamide
CID 46342442
N-(3,4-dimethylphenyl)-2-[2-(4-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]acetamide
CID 53035704
N-(4-bromo-3-methylphenyl)-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide
CID 20952863
N-(3,5-dimethoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide
CID 53026661
2-[2-(3,4-dimethylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-fluorophenyl)acetamide
CID 53035815
2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 53029092
2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 53028982
N-(5-chloro-2-methylphenyl)-2-[4-(4-chlorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 20952913

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methoxyphenyl)acetamide (CID 46342438) is 2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CN2C(=O)CC(c3ccc(C)c(C)c3)=Nc3ccccc32)c1.
What is the InChIKey of 2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is UGNBYPZZRVNNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-17-11-12-19(13-18(17)2)23-15-26(31)29(24-10-5-4-9-22(24)28-23)16-25(30)27-20-7-6-8-21(14-20)32-3/h4-14H,15-16H2,1-3H3,(H,27,30).
What are the key properties of 2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methoxyphenyl)acetamide?
2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 427.50 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 46342438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).