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

C25H22ClN3O2 — CID 20952870

IUPACN-(3-chloro-2-methylphenyl)-2-[4-(4-methylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
SMILESCc1ccc(C2=Nc3ccccc3N(CC(=O)Nc3cccc(Cl)c3C)C(=O)C2)cc1
InChIInChI=1S/C25H22ClN3O2/c1-16-10-12-18(13-11-16)22-14-25(31)29(23-9-4-3-7-21(23)27-22)15-24(30)28-20-8-5-6-19(26)17(20)2/h3-13H,14-15H2,1-2H3,(H,28,30)
InChIKeyDDFCXSSSLHLJGN-UHFFFAOYSA-N
MW431.92 g/mol
LogP5.45
Rot. Bonds4

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

N-(3-chloro-2-methylphenyl)-2-[4-(4-methylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide (PubChem CID 20952870) has the molecular formula C25H22ClN3O2 and a molecular weight of 431.92 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[4-(4-methylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-[4-(4-methylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
PubChem CID20952870
Molecular FormulaC25H22ClN3O2
Molecular Weight431.92 g/mol
Exact Mass431.14
IUPAC NameN-(3-chloro-2-methylphenyl)-2-[4-(4-methylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
SMILESCc1ccc(C2=Nc3ccccc3N(CC(=O)Nc3cccc(Cl)c3C)C(=O)C2)cc1
InChIInChI=1S/C25H22ClN3O2/c1-16-10-12-18(13-11-16)22-14-25(31)29(23-9-4-3-7-21(23)27-22)15-24(30)28-20-8-5-6-19(26)17(20)2/h3-13H,14-15H2,1-2H3,(H,28,30)
InChIKeyDDFCXSSSLHLJGN-UHFFFAOYSA-N
XLogP5.45
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.92
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 53084815
N-(5-chloro-2-methylphenyl)-2-[4-(4-chlorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 20952913
N-(2,4-difluorophenyl)-2-[4-(4-methylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 53034434
N-(2,4-dimethylphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 46342400
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-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 53084798
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-(3-chloro-2-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide
CID 53033429
N-(5-methyl-1,2-oxazol-3-yl)-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide
CID 71822051
2-[4-(2-chlorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 53002855

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[4-(4-methylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[4-(4-methylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide (CID 20952870) is N-(3-chloro-2-methylphenyl)-2-[4-(4-methylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[4-(4-methylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[4-(4-methylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide is Cc1ccc(C2=Nc3ccccc3N(CC(=O)Nc3cccc(Cl)c3C)C(=O)C2)cc1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[4-(4-methylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide?
The InChIKey is DDFCXSSSLHLJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O2/c1-16-10-12-18(13-11-16)22-14-25(31)29(23-9-4-3-7-21(23)27-22)15-24(30)28-20-8-5-6-19(26)17(20)2/h3-13H,14-15H2,1-2H3,(H,28,30).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-[4-(4-methylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide?
N-(3-chloro-2-methylphenyl)-2-[4-(4-methylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide has a molecular weight of 431.92 g/mol, XLogP of 5.45, 4 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-methylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide is sourced from PubChem (CID 20952870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).