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

C25H22ClN3O3 — CID 53029066

IUPACN-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
SMILESCOc1ccc(C2=Nc3ccccc3N(CC(=O)NCc3ccc(Cl)cc3)C(=O)C2)cc1
InChIInChI=1S/C25H22ClN3O3/c1-32-20-12-8-18(9-13-20)22-14-25(31)29(23-5-3-2-4-21(23)28-22)16-24(30)27-15-17-6-10-19(26)11-7-17/h2-13H,14-16H2,1H3,(H,27,30)
InChIKeyBLODBJIIETWYEK-UHFFFAOYSA-N
MW447.92 g/mol
LogP4.52
Rot. Bonds6

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

N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide (PubChem CID 53029066) has the molecular formula C25H22ClN3O3 and a molecular weight of 447.92 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
PubChem CID53029066
Molecular FormulaC25H22ClN3O3
Molecular Weight447.92 g/mol
Exact Mass447.13
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
SMILESCOc1ccc(C2=Nc3ccccc3N(CC(=O)NCc3ccc(Cl)cc3)C(=O)C2)cc1
InChIInChI=1S/C25H22ClN3O3/c1-32-20-12-8-18(9-13-20)22-14-25(31)29(23-5-3-2-4-21(23)28-22)16-24(30)27-15-17-6-10-19(26)11-7-17/h2-13H,14-16H2,1H3,(H,27,30)
InChIKeyBLODBJIIETWYEK-UHFFFAOYSA-N
XLogP4.52
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 53029065
N-[(4-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 46342433
2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46342432
N-benzyl-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 46342431
N-benzyl-2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 46342441
N-[(2-chlorophenyl)methyl]-2-[2-(4-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]acetamide
CID 53035700
N-(5-chloro-2-methylphenyl)-2-[4-(4-chlorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 20952913
N-(4-chlorophenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 46342411
N-[(3-methoxyphenyl)methyl]-2-[2-(4-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]acetamide
CID 53109295
1-[(4-chloro-2-fluorophenyl)methyl]-4-(4-methoxyphenyl)-3H-1,5-benzodiazepin-2-one
CID 53007656
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-(2-phenylethyl)acetamide
CID 46342442

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide (CID 53029066) is N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide is COc1ccc(C2=Nc3ccccc3N(CC(=O)NCc3ccc(Cl)cc3)C(=O)C2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide?
The InChIKey is BLODBJIIETWYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3/c1-32-20-12-8-18(9-13-20)22-14-25(31)29(23-5-3-2-4-21(23)28-22)16-24(30)27-15-17-6-10-19(26)11-7-17/h2-13H,14-16H2,1H3,(H,27,30).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide has a molecular weight of 447.92 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide is sourced from PubChem (CID 53029066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).