phenyl 2-methyl-3-(4-piperidin-4-ylpiperazin-1-yl)butanoate

C20H31N3O2 — CID 67598798

IUPACphenyl 2-methyl-3-(4-piperidin-4-ylpiperazin-1-yl)butanoate
SMILESCC(C(=O)Oc1ccccc1)C(C)N1CCN(C2CCNCC2)CC1
InChIInChI=1S/C20H31N3O2/c1-16(20(24)25-19-6-4-3-5-7-19)17(2)22-12-14-23(15-13-22)18-8-10-21-11-9-18/h3-7,16-18,21H,8-15H2,1-2H3
InChIKeyWTGGGHGMMKKCNL-UHFFFAOYSA-N
MW345.49 g/mol
LogP1.99
Rot. Bonds5

About phenyl 2-methyl-3-(4-piperidin-4-ylpiperazin-1-yl)butanoate

phenyl 2-methyl-3-(4-piperidin-4-ylpiperazin-1-yl)butanoate (PubChem CID 67598798) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is phenyl 2-methyl-3-(4-piperidin-4-ylpiperazin-1-yl)butanoate.

Molecular Properties

Compound Namephenyl 2-methyl-3-(4-piperidin-4-ylpiperazin-1-yl)butanoate
PubChem CID67598798
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Namephenyl 2-methyl-3-(4-piperidin-4-ylpiperazin-1-yl)butanoate
SMILESCC(C(=O)Oc1ccccc1)C(C)N1CCN(C2CCNCC2)CC1
InChIInChI=1S/C20H31N3O2/c1-16(20(24)25-19-6-4-3-5-7-19)17(2)22-12-14-23(15-13-22)18-8-10-21-11-9-18/h3-7,16-18,21H,8-15H2,1-2H3
InChIKeyWTGGGHGMMKKCNL-UHFFFAOYSA-N
XLogP1.99
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-methyl-3-(4-piperidin-4-ylpiperazin-1-yl)butanoate?
The IUPAC name of phenyl 2-methyl-3-(4-piperidin-4-ylpiperazin-1-yl)butanoate (CID 67598798) is phenyl 2-methyl-3-(4-piperidin-4-ylpiperazin-1-yl)butanoate.
What is the SMILES notation for phenyl 2-methyl-3-(4-piperidin-4-ylpiperazin-1-yl)butanoate?
The canonical SMILES for phenyl 2-methyl-3-(4-piperidin-4-ylpiperazin-1-yl)butanoate is CC(C(=O)Oc1ccccc1)C(C)N1CCN(C2CCNCC2)CC1.
What is the InChIKey of phenyl 2-methyl-3-(4-piperidin-4-ylpiperazin-1-yl)butanoate?
The InChIKey is WTGGGHGMMKKCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-16(20(24)25-19-6-4-3-5-7-19)17(2)22-12-14-23(15-13-22)18-8-10-21-11-9-18/h3-7,16-18,21H,8-15H2,1-2H3.
What are the key properties of phenyl 2-methyl-3-(4-piperidin-4-ylpiperazin-1-yl)butanoate?
phenyl 2-methyl-3-(4-piperidin-4-ylpiperazin-1-yl)butanoate has a molecular weight of 345.49 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-methyl-3-(4-piperidin-4-ylpiperazin-1-yl)butanoate is sourced from PubChem (CID 67598798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).