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

C27H27N3O2 — CID 53084830

IUPAC2-[4-(2,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)CN2C(=O)CC(c3ccc(C)cc3C)=Nc3ccccc32)cc1
InChIInChI=1S/C27H27N3O2/c1-4-20-10-12-21(13-11-20)28-26(31)17-30-25-8-6-5-7-23(25)29-24(16-27(30)32)22-14-9-18(2)15-19(22)3/h5-15H,4,16-17H2,1-3H3,(H,28,31)
InChIKeyKTZJSTDJYZWFAH-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.36
Rot. Bonds5

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

2-[4-(2,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-ethylphenyl)acetamide (PubChem CID 53084830) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-[4-(2,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(2,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-ethylphenyl)acetamide
PubChem CID53084830
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name2-[4-(2,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)CN2C(=O)CC(c3ccc(C)cc3C)=Nc3ccccc32)cc1
InChIInChI=1S/C27H27N3O2/c1-4-20-10-12-21(13-11-20)28-26(31)17-30-25-8-6-5-7-23(25)29-24(16-27(30)32)22-14-9-18(2)15-19(22)3/h5-15H,4,16-17H2,1-3H3,(H,28,31)
InChIKeyKTZJSTDJYZWFAH-UHFFFAOYSA-N
XLogP5.36
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 53084831
2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 53029092
2-[4-(2-chlorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 53002855
N-(2,4-dimethylphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 46342400
N-(4-bromo-3-methylphenyl)-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide
CID 20952863
N-(3-chloro-2-methylphenyl)-2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 53084815
N-(2,4-difluorophenyl)-2-[4-(4-methylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 53034434
N-(4-ethoxyphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 46342418
N-(4-chlorophenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 46342411
2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46342432
N-(4-ethylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide
CID 53033296
2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 46342438

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-ethylphenyl)acetamide?
The IUPAC name of 2-[4-(2,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-ethylphenyl)acetamide (CID 53084830) is 2-[4-(2,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-ethylphenyl)acetamide.
What is the SMILES notation for 2-[4-(2,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-ethylphenyl)acetamide?
The canonical SMILES for 2-[4-(2,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-ethylphenyl)acetamide is CCc1ccc(NC(=O)CN2C(=O)CC(c3ccc(C)cc3C)=Nc3ccccc32)cc1.
What is the InChIKey of 2-[4-(2,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-ethylphenyl)acetamide?
The InChIKey is KTZJSTDJYZWFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-4-20-10-12-21(13-11-20)28-26(31)17-30-25-8-6-5-7-23(25)29-24(16-27(30)32)22-14-9-18(2)15-19(22)3/h5-15H,4,16-17H2,1-3H3,(H,28,31).
What are the key properties of 2-[4-(2,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-ethylphenyl)acetamide?
2-[4-(2,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-ethylphenyl)acetamide has a molecular weight of 425.53 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 53084830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).