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

C26H24ClN3O2 — CID 53084815

IUPACN-(3-chloro-2-methylphenyl)-2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
SMILESCCc1ccc(C2=Nc3ccccc3N(CC(=O)Nc3cccc(Cl)c3C)C(=O)C2)cc1
InChIInChI=1S/C26H24ClN3O2/c1-3-18-11-13-19(14-12-18)23-15-26(32)30(24-10-5-4-8-22(24)28-23)16-25(31)29-21-9-6-7-20(27)17(21)2/h4-14H,3,15-16H2,1-2H3,(H,29,31)
InChIKeyAPNHPSZOJLGEOB-UHFFFAOYSA-N
MW445.95 g/mol
LogP5.71
Rot. Bonds5

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

N-(3-chloro-2-methylphenyl)-2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide (PubChem CID 53084815) has the molecular formula C26H24ClN3O2 and a molecular weight of 445.95 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
PubChem CID53084815
Molecular FormulaC26H24ClN3O2
Molecular Weight445.95 g/mol
Exact Mass445.16
IUPAC NameN-(3-chloro-2-methylphenyl)-2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
SMILESCCc1ccc(C2=Nc3ccccc3N(CC(=O)Nc3cccc(Cl)c3C)C(=O)C2)cc1
InChIInChI=1S/C26H24ClN3O2/c1-3-18-11-13-19(14-12-18)23-15-26(32)30(24-10-5-4-8-22(24)28-23)16-25(31)29-21-9-6-7-20(27)17(21)2/h4-14H,3,15-16H2,1-2H3,(H,29,31)
InChIKeyAPNHPSZOJLGEOB-UHFFFAOYSA-N
XLogP5.71
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-[4-(4-methylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 20952870
2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 53029092
N-(5-chloro-2-methylphenyl)-2-[4-(4-chlorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 20952913
ethyl 2-[[2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetyl]amino]benzoate
CID 46342370
N-(3-chloro-2-methylphenyl)-2-[2-(4-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]acetamide
CID 53109277
2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)-N-(2-propan-2-ylphenyl)acetamide
CID 71822005
N-(2,4-difluorophenyl)-2-[4-(4-methylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 53034434
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-[2-(4-ethylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]acetamide
CID 53035799
N-(2,4-dimethylphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 46342400
2-[4-(2,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-ethylphenyl)acetamide
CID 53084830
N-(4-chlorophenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 46342411

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide (CID 53084815) is N-(3-chloro-2-methylphenyl)-2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide is CCc1ccc(C2=Nc3ccccc3N(CC(=O)Nc3cccc(Cl)c3C)C(=O)C2)cc1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide?
The InChIKey is APNHPSZOJLGEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O2/c1-3-18-11-13-19(14-12-18)23-15-26(32)30(24-10-5-4-8-22(24)28-23)16-25(31)29-21-9-6-7-20(27)17(21)2/h4-14H,3,15-16H2,1-2H3,(H,29,31).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide?
N-(3-chloro-2-methylphenyl)-2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide has a molecular weight of 445.95 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide is sourced from PubChem (CID 53084815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).