2-[(4-methylpiperazin-1-yl)methyl]-5-(3-phenylpropyl)phenol

C21H28N2O — CID 122185208

IUPAC2-[(4-methylpiperazin-1-yl)methyl]-5-(3-phenylpropyl)phenol
SMILESCN1CCN(Cc2ccc(CCCc3ccccc3)cc2O)CC1
InChIInChI=1S/C21H28N2O/c1-22-12-14-23(15-13-22)17-20-11-10-19(16-21(20)24)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,10-11,16,24H,5,8-9,12-15,17H2,1H3
InChIKeyZYTLGCHAKDGRSJ-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.31
Rot. Bonds6

About 2-[(4-methylpiperazin-1-yl)methyl]-5-(3-phenylpropyl)phenol

2-[(4-methylpiperazin-1-yl)methyl]-5-(3-phenylpropyl)phenol (PubChem CID 122185208) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is 2-[(4-methylpiperazin-1-yl)methyl]-5-(3-phenylpropyl)phenol.

Molecular Properties

Compound Name2-[(4-methylpiperazin-1-yl)methyl]-5-(3-phenylpropyl)phenol
PubChem CID122185208
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name2-[(4-methylpiperazin-1-yl)methyl]-5-(3-phenylpropyl)phenol
SMILESCN1CCN(Cc2ccc(CCCc3ccccc3)cc2O)CC1
InChIInChI=1S/C21H28N2O/c1-22-12-14-23(15-13-22)17-20-11-10-19(16-21(20)24)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,10-11,16,24H,5,8-9,12-15,17H2,1H3
InChIKeyZYTLGCHAKDGRSJ-UHFFFAOYSA-N
XLogP3.31
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-5-(3-phenylpropyl)phenol?
The IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-5-(3-phenylpropyl)phenol (CID 122185208) is 2-[(4-methylpiperazin-1-yl)methyl]-5-(3-phenylpropyl)phenol.
What is the SMILES notation for 2-[(4-methylpiperazin-1-yl)methyl]-5-(3-phenylpropyl)phenol?
The canonical SMILES for 2-[(4-methylpiperazin-1-yl)methyl]-5-(3-phenylpropyl)phenol is CN1CCN(Cc2ccc(CCCc3ccccc3)cc2O)CC1.
What is the InChIKey of 2-[(4-methylpiperazin-1-yl)methyl]-5-(3-phenylpropyl)phenol?
The InChIKey is ZYTLGCHAKDGRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O/c1-22-12-14-23(15-13-22)17-20-11-10-19(16-21(20)24)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,10-11,16,24H,5,8-9,12-15,17H2,1H3.
What are the key properties of 2-[(4-methylpiperazin-1-yl)methyl]-5-(3-phenylpropyl)phenol?
2-[(4-methylpiperazin-1-yl)methyl]-5-(3-phenylpropyl)phenol has a molecular weight of 324.47 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpiperazin-1-yl)methyl]-5-(3-phenylpropyl)phenol is sourced from PubChem (CID 122185208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).