2-(2,4-dimethylphenoxy)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide

C23H29N3O3 — CID 1091586

IUPAC2-(2,4-dimethylphenoxy)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(C)cc3C)cc2)CC1
InChIInChI=1S/C23H29N3O3/c1-4-23(28)26-13-11-25(12-14-26)20-8-6-19(7-9-20)24-22(27)16-29-21-10-5-17(2)15-18(21)3/h5-10,15H,4,11-14,16H2,1-3H3,(H,24,27)
InChIKeyCBEQBGMABNEKDZ-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.38
Rot. Bonds6

About 2-(2,4-dimethylphenoxy)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide

2-(2,4-dimethylphenoxy)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide (PubChem CID 1091586) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-(2,4-dimethylphenoxy)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2,4-dimethylphenoxy)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
PubChem CID1091586
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name2-(2,4-dimethylphenoxy)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(C)cc3C)cc2)CC1
InChIInChI=1S/C23H29N3O3/c1-4-23(28)26-13-11-25(12-14-26)20-8-6-19(7-9-20)24-22(27)16-29-21-10-5-17(2)15-18(21)3/h5-10,15H,4,11-14,16H2,1-3H3,(H,24,27)
InChIKeyCBEQBGMABNEKDZ-UHFFFAOYSA-N
XLogP3.38
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.38
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenoxy)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-(2,4-dimethylphenoxy)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide (CID 1091586) is 2-(2,4-dimethylphenoxy)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-(2,4-dimethylphenoxy)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-(2,4-dimethylphenoxy)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide is CCC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(C)cc3C)cc2)CC1.
What is the InChIKey of 2-(2,4-dimethylphenoxy)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is CBEQBGMABNEKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-4-23(28)26-13-11-25(12-14-26)20-8-6-19(7-9-20)24-22(27)16-29-21-10-5-17(2)15-18(21)3/h5-10,15H,4,11-14,16H2,1-3H3,(H,24,27).
What are the key properties of 2-(2,4-dimethylphenoxy)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide?
2-(2,4-dimethylphenoxy)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 395.50 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenoxy)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 1091586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).