1-[(4-phenylpiperazin-1-yl)methyl]naphthalen-2-ol

C21H22N2O — CID 766778

IUPAC1-[(4-phenylpiperazin-1-yl)methyl]naphthalen-2-ol
SMILESOc1ccc2ccccc2c1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H22N2O/c24-21-11-10-17-6-4-5-9-19(17)20(21)16-22-12-14-23(15-13-22)18-7-2-1-3-8-18/h1-11,24H,12-16H2
InChIKeyBBVMRYLCSDWAKO-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.87
Rot. Bonds3

About 1-[(4-phenylpiperazin-1-yl)methyl]naphthalen-2-ol

1-[(4-phenylpiperazin-1-yl)methyl]naphthalen-2-ol (PubChem CID 766778) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[(4-phenylpiperazin-1-yl)methyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[(4-phenylpiperazin-1-yl)methyl]naphthalen-2-ol
PubChem CID766778
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name1-[(4-phenylpiperazin-1-yl)methyl]naphthalen-2-ol
SMILESOc1ccc2ccccc2c1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H22N2O/c24-21-11-10-17-6-4-5-9-19(17)20(21)16-22-12-14-23(15-13-22)18-7-2-1-3-8-18/h1-11,24H,12-16H2
InChIKeyBBVMRYLCSDWAKO-UHFFFAOYSA-N
XLogP3.87
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.87
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 1-[(4-phenylpiperazin-1-yl)methyl]naphthalen-2-ol?
The IUPAC name of 1-[(4-phenylpiperazin-1-yl)methyl]naphthalen-2-ol (CID 766778) is 1-[(4-phenylpiperazin-1-yl)methyl]naphthalen-2-ol.
What is the SMILES notation for 1-[(4-phenylpiperazin-1-yl)methyl]naphthalen-2-ol?
The canonical SMILES for 1-[(4-phenylpiperazin-1-yl)methyl]naphthalen-2-ol is Oc1ccc2ccccc2c1CN1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-[(4-phenylpiperazin-1-yl)methyl]naphthalen-2-ol?
The InChIKey is BBVMRYLCSDWAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O/c24-21-11-10-17-6-4-5-9-19(17)20(21)16-22-12-14-23(15-13-22)18-7-2-1-3-8-18/h1-11,24H,12-16H2.
What are the key properties of 1-[(4-phenylpiperazin-1-yl)methyl]naphthalen-2-ol?
1-[(4-phenylpiperazin-1-yl)methyl]naphthalen-2-ol has a molecular weight of 318.42 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-phenylpiperazin-1-yl)methyl]naphthalen-2-ol is sourced from PubChem (CID 766778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).