N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide

C19H18Cl3N3O3 — CID 46443063

IUPACN-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)NCc1ccc(N2CCNC(=O)C2)cc1
InChIInChI=1S/C19H18Cl3N3O3/c20-14-7-16(22)17(8-15(14)21)28-11-19(27)24-9-12-1-3-13(4-2-12)25-6-5-23-18(26)10-25/h1-4,7-8H,5-6,9-11H2,(H,23,26)(H,24,27)
InChIKeyMDHQFKIIPAPAFI-UHFFFAOYSA-N
MW442.73 g/mol
LogP3.28
Rot. Bonds6

About N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide

N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide (PubChem CID 46443063) has the molecular formula C19H18Cl3N3O3 and a molecular weight of 442.73 g/mol. Its IUPAC name is N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide
PubChem CID46443063
Molecular FormulaC19H18Cl3N3O3
Molecular Weight442.73 g/mol
Exact Mass441.04
IUPAC NameN-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)NCc1ccc(N2CCNC(=O)C2)cc1
InChIInChI=1S/C19H18Cl3N3O3/c20-14-7-16(22)17(8-15(14)21)28-11-19(27)24-9-12-1-3-13(4-2-12)25-6-5-23-18(26)10-25/h1-4,7-8H,5-6,9-11H2,(H,23,26)(H,24,27)
InChIKeyMDHQFKIIPAPAFI-UHFFFAOYSA-N
XLogP3.28
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.73
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dichlorophenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide
CID 35616684
1-(2-hydroxyethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 51083442
(E)-3-(2,6-dichlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]prop-2-enamide
CID 46461930
5-chloro-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 47047182
2-(2,5-dichlorophenoxy)-N-[(4-thiomorpholin-4-ylphenyl)methyl]acetamide
CID 55854945
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]butanamide
CID 55681411
2-ethoxy-N-[4-oxo-4-[[4-(3-oxopiperazin-1-yl)phenyl]methylamino]butyl]benzamide
CID 55681255
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide
CID 46480401
2-(2-bromo-4-chlorophenoxy)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide
CID 55664257
2-(2,5-dimethyl-1H-indol-3-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]acetamide
CID 46443208
N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 55681416
N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(3-phenylpropylsulfonyl)acetamide
CID 39474252

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide?
The IUPAC name of N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide (CID 46443063) is N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide.
What is the SMILES notation for N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide?
The canonical SMILES for N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide is O=C(COc1cc(Cl)c(Cl)cc1Cl)NCc1ccc(N2CCNC(=O)C2)cc1.
What is the InChIKey of N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide?
The InChIKey is MDHQFKIIPAPAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3N3O3/c20-14-7-16(22)17(8-15(14)21)28-11-19(27)24-9-12-1-3-13(4-2-12)25-6-5-23-18(26)10-25/h1-4,7-8H,5-6,9-11H2,(H,23,26)(H,24,27).
What are the key properties of N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide?
N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide has a molecular weight of 442.73 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide is sourced from PubChem (CID 46443063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).