4-[2-(3-aminopropoxy)-4-methylbenzoyl]-1-(2-phenylethyl)piperazin-2-one

C23H29N3O3 — CID 118789675

IUPAC4-[2-(3-aminopropoxy)-4-methylbenzoyl]-1-(2-phenylethyl)piperazin-2-one
SMILESCc1ccc(C(=O)N2CCN(CCc3ccccc3)C(=O)C2)c(OCCCN)c1
InChIInChI=1S/C23H29N3O3/c1-18-8-9-20(21(16-18)29-15-5-11-24)23(28)26-14-13-25(22(27)17-26)12-10-19-6-3-2-4-7-19/h2-4,6-9,16H,5,10-15,17,24H2,1H3
InChIKeyXRWYMYDXLKRFJQ-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.25
Rot. Bonds8

About 4-[2-(3-aminopropoxy)-4-methylbenzoyl]-1-(2-phenylethyl)piperazin-2-one

4-[2-(3-aminopropoxy)-4-methylbenzoyl]-1-(2-phenylethyl)piperazin-2-one (PubChem CID 118789675) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 4-[2-(3-aminopropoxy)-4-methylbenzoyl]-1-(2-phenylethyl)piperazin-2-one.

Molecular Properties

Compound Name4-[2-(3-aminopropoxy)-4-methylbenzoyl]-1-(2-phenylethyl)piperazin-2-one
PubChem CID118789675
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name4-[2-(3-aminopropoxy)-4-methylbenzoyl]-1-(2-phenylethyl)piperazin-2-one
SMILESCc1ccc(C(=O)N2CCN(CCc3ccccc3)C(=O)C2)c(OCCCN)c1
InChIInChI=1S/C23H29N3O3/c1-18-8-9-20(21(16-18)29-15-5-11-24)23(28)26-14-13-25(22(27)17-26)12-10-19-6-3-2-4-7-19/h2-4,6-9,16H,5,10-15,17,24H2,1H3
InChIKeyXRWYMYDXLKRFJQ-UHFFFAOYSA-N
XLogP2.25
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-aminopropoxy)-4-methylbenzoyl]-1-(2-phenylethyl)piperazin-2-one?
The IUPAC name of 4-[2-(3-aminopropoxy)-4-methylbenzoyl]-1-(2-phenylethyl)piperazin-2-one (CID 118789675) is 4-[2-(3-aminopropoxy)-4-methylbenzoyl]-1-(2-phenylethyl)piperazin-2-one.
What is the SMILES notation for 4-[2-(3-aminopropoxy)-4-methylbenzoyl]-1-(2-phenylethyl)piperazin-2-one?
The canonical SMILES for 4-[2-(3-aminopropoxy)-4-methylbenzoyl]-1-(2-phenylethyl)piperazin-2-one is Cc1ccc(C(=O)N2CCN(CCc3ccccc3)C(=O)C2)c(OCCCN)c1.
What is the InChIKey of 4-[2-(3-aminopropoxy)-4-methylbenzoyl]-1-(2-phenylethyl)piperazin-2-one?
The InChIKey is XRWYMYDXLKRFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-18-8-9-20(21(16-18)29-15-5-11-24)23(28)26-14-13-25(22(27)17-26)12-10-19-6-3-2-4-7-19/h2-4,6-9,16H,5,10-15,17,24H2,1H3.
What are the key properties of 4-[2-(3-aminopropoxy)-4-methylbenzoyl]-1-(2-phenylethyl)piperazin-2-one?
4-[2-(3-aminopropoxy)-4-methylbenzoyl]-1-(2-phenylethyl)piperazin-2-one has a molecular weight of 395.50 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-aminopropoxy)-4-methylbenzoyl]-1-(2-phenylethyl)piperazin-2-one is sourced from PubChem (CID 118789675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).