N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide

C23H25ClN4O4 — CID 55347481

IUPACN-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CCC(=O)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C23H25ClN4O4/c1-27(15-21(29)25-19-14-17(24)8-9-20(19)32-2)22(30)10-11-23(31)28-13-12-18(26-28)16-6-4-3-5-7-16/h3-9,14H,10-13,15H2,1-2H3,(H,25,29)
InChIKeyGDIUUMXTIHWDBE-UHFFFAOYSA-N
MW456.93 g/mol
LogP3.16
Rot. Bonds8

About N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide

N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide (PubChem CID 55347481) has the molecular formula C23H25ClN4O4 and a molecular weight of 456.93 g/mol. Its IUPAC name is N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide.

Molecular Properties

Compound NameN-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
PubChem CID55347481
Molecular FormulaC23H25ClN4O4
Molecular Weight456.93 g/mol
Exact Mass456.16
IUPAC NameN-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CCC(=O)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C23H25ClN4O4/c1-27(15-21(29)25-19-14-17(24)8-9-20(19)32-2)22(30)10-11-23(31)28-13-12-18(26-28)16-6-4-3-5-7-16/h3-9,14H,10-13,15H2,1-2H3,(H,25,29)
InChIKeyGDIUUMXTIHWDBE-UHFFFAOYSA-N
XLogP3.16
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,5-dimethoxyphenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 31305972
N-(4-chloro-2-pyrrol-1-ylphenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 56530291
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 8501233
5-(4-bromophenyl)-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylpentanamide
CID 55754958
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-2-(2-oxoazepan-1-yl)acetamide
CID 9317785
N-(5-chloro-2-methoxyphenyl)-2-[[2-(2-ethoxyphenoxy)acetyl]-methylamino]acetamide
CID 8501332
2-[[2-[benzyl(ethyl)amino]acetyl]-methylamino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 8563570
N-(5-chloro-2-methoxyphenyl)-2-[methyl-[2-(2-methylphenyl)sulfanylacetyl]amino]acetamide
CID 9438210
[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] propanoate
CID 9014966
[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 8580904
2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2-ethoxyphenyl)acetamide
CID 9222402
N-(5-chloro-2-methoxyphenyl)-2-[(2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
CID 53043236

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide?
The IUPAC name of N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide (CID 55347481) is N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide.
What is the SMILES notation for N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide?
The canonical SMILES for N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide is COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CCC(=O)N1CCC(c2ccccc2)=N1.
What is the InChIKey of N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide?
The InChIKey is GDIUUMXTIHWDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O4/c1-27(15-21(29)25-19-14-17(24)8-9-20(19)32-2)22(30)10-11-23(31)28-13-12-18(26-28)16-6-4-3-5-7-16/h3-9,14H,10-13,15H2,1-2H3,(H,25,29).
What are the key properties of N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide?
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide has a molecular weight of 456.93 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide is sourced from PubChem (CID 55347481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).