2-(4-chlorophenoxy)-N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]acetamide

C24H30ClN3O3 — CID 1056071

IUPAC2-(4-chlorophenoxy)-N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]acetamide
SMILESCC(C)(C)CC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C24H30ClN3O3/c1-24(2,3)16-23(30)28-14-12-27(13-15-28)20-8-6-19(7-9-20)26-22(29)17-31-21-10-4-18(25)5-11-21/h4-11H,12-17H2,1-3H3,(H,26,29)
InChIKeyOUZZWYGGUXIEFF-UHFFFAOYSA-N
MW443.98 g/mol
LogP4.44
Rot. Bonds6

About 2-(4-chlorophenoxy)-N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]acetamide

2-(4-chlorophenoxy)-N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]acetamide (PubChem CID 1056071) has the molecular formula C24H30ClN3O3 and a molecular weight of 443.98 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]acetamide
PubChem CID1056071
Molecular FormulaC24H30ClN3O3
Molecular Weight443.98 g/mol
Exact Mass443.20
IUPAC Name2-(4-chlorophenoxy)-N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]acetamide
SMILESCC(C)(C)CC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C24H30ClN3O3/c1-24(2,3)16-23(30)28-14-12-27(13-15-28)20-8-6-19(7-9-20)26-22(29)17-31-21-10-4-18(25)5-11-21/h4-11H,12-17H2,1-3H3,(H,26,29)
InChIKeyOUZZWYGGUXIEFF-UHFFFAOYSA-N
XLogP4.44
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 54.44
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

1-(4-chlorophenyl)-3-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]urea
CID 1056376
2-(4-chlorophenoxy)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 822273
2-(4-tert-butylphenoxy)-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide
CID 4262797
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 3161431
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
CID 6461848
N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-2-phenylacetamide
CID 1056059
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(4-fluorophenoxy)acetamide
CID 110673105
N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2-phenoxyacetamide
CID 17335308
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-2-(4-tert-butylphenoxy)acetamide
CID 1016330
N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-phenylpropanamide
CID 42767096
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-(3,5-dimethylphenoxy)acetamide
CID 2984231
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-naphthalen-2-yloxyacetamide
CID 2969652

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]acetamide (CID 1056071) is 2-(4-chlorophenoxy)-N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]acetamide is CC(C)(C)CC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]acetamide?
The InChIKey is OUZZWYGGUXIEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O3/c1-24(2,3)16-23(30)28-14-12-27(13-15-28)20-8-6-19(7-9-20)26-22(29)17-31-21-10-4-18(25)5-11-21/h4-11H,12-17H2,1-3H3,(H,26,29).
What are the key properties of 2-(4-chlorophenoxy)-N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]acetamide?
2-(4-chlorophenoxy)-N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]acetamide has a molecular weight of 443.98 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 1056071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).