2-(4-chloro-2-methylphenoxy)-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide

C23H27Cl2N3O3 — CID 1397453

IUPAC2-(4-chloro-2-methylphenoxy)-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide
SMILESCc1cc(Cl)ccc1OCC(=O)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)c(Cl)c1
InChIInChI=1S/C23H27Cl2N3O3/c1-15(2)23(30)28-10-8-27(9-11-28)20-6-5-18(13-19(20)25)26-22(29)14-31-21-7-4-17(24)12-16(21)3/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,26,29)
InChIKeyYOQTUSWMVSEXKK-UHFFFAOYSA-N
MW464.39 g/mol
LogP4.62
Rot. Bonds6

About 2-(4-chloro-2-methylphenoxy)-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide

2-(4-chloro-2-methylphenoxy)-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide (PubChem CID 1397453) has the molecular formula C23H27Cl2N3O3 and a molecular weight of 464.39 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide
PubChem CID1397453
Molecular FormulaC23H27Cl2N3O3
Molecular Weight464.39 g/mol
Exact Mass463.14
IUPAC Name2-(4-chloro-2-methylphenoxy)-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide
SMILESCc1cc(Cl)ccc1OCC(=O)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)c(Cl)c1
InChIInChI=1S/C23H27Cl2N3O3/c1-15(2)23(30)28-10-8-27(9-11-28)20-6-5-18(13-19(20)25)26-22(29)14-31-21-7-4-17(24)12-16(21)3/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,26,29)
InChIKeyYOQTUSWMVSEXKK-UHFFFAOYSA-N
XLogP4.62
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(2,4-dichlorophenoxy)acetamide
CID 4262166
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 4021519
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 17111731
N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 4571381
2-(4-chloro-3,5-dimethylphenoxy)-N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide
CID 17066165
N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-phenylacetamide
CID 979626
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 4010139
N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(2,4-dimethylphenoxy)acetamide
CID 17111893
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(3,5-dimethylphenoxy)acetamide
CID 17066174
2-(4-chloro-2-methylphenoxy)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]acetamide
CID 1016468
2-(2,4-dichlorophenoxy)-N-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 7498754
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-(3,5-dimethylphenoxy)acetamide
CID 3944463

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide (CID 1397453) is 2-(4-chloro-2-methylphenoxy)-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide is Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)c(Cl)c1.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide?
The InChIKey is YOQTUSWMVSEXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O3/c1-15(2)23(30)28-10-8-27(9-11-28)20-6-5-18(13-19(20)25)26-22(29)14-31-21-7-4-17(24)12-16(21)3/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,26,29).
What are the key properties of 2-(4-chloro-2-methylphenoxy)-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide?
2-(4-chloro-2-methylphenoxy)-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide has a molecular weight of 464.39 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 1397453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).