4-[[2-(4-methylphenyl)quinolin-4-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]phenol

C28H30N4O — CID 10884663

IUPAC4-[[2-(4-methylphenyl)quinolin-4-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]phenol
SMILESCc1ccc(-c2cc(Nc3ccc(O)c(CN4CCN(C)CC4)c3)c3ccccc3n2)cc1
InChIInChI=1S/C28H30N4O/c1-20-7-9-21(10-8-20)26-18-27(24-5-3-4-6-25(24)30-26)29-23-11-12-28(33)22(17-23)19-32-15-13-31(2)14-16-32/h3-12,17-18,33H,13-16,19H2,1-2H3,(H,29,30)
InChIKeyPHZGTXBOMBLHIH-UHFFFAOYSA-N
MW438.58 g/mol
LogP5.41
Rot. Bonds5

About 4-[[2-(4-methylphenyl)quinolin-4-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]phenol

4-[[2-(4-methylphenyl)quinolin-4-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]phenol (PubChem CID 10884663) has the molecular formula C28H30N4O and a molecular weight of 438.58 g/mol. Its IUPAC name is 4-[[2-(4-methylphenyl)quinolin-4-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-[[2-(4-methylphenyl)quinolin-4-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]phenol
PubChem CID10884663
Molecular FormulaC28H30N4O
Molecular Weight438.58 g/mol
Exact Mass438.24
IUPAC Name4-[[2-(4-methylphenyl)quinolin-4-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]phenol
SMILESCc1ccc(-c2cc(Nc3ccc(O)c(CN4CCN(C)CC4)c3)c3ccccc3n2)cc1
InChIInChI=1S/C28H30N4O/c1-20-7-9-21(10-8-20)26-18-27(24-5-3-4-6-25(24)30-26)29-23-11-12-28(33)22(17-23)19-32-15-13-31(2)14-16-32/h3-12,17-18,33H,13-16,19H2,1-2H3,(H,29,30)
InChIKeyPHZGTXBOMBLHIH-UHFFFAOYSA-N
XLogP5.41
TPSA51.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.58
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-methylphenyl)quinolin-4-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 4-[[2-(4-methylphenyl)quinolin-4-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]phenol (CID 10884663) is 4-[[2-(4-methylphenyl)quinolin-4-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 4-[[2-(4-methylphenyl)quinolin-4-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 4-[[2-(4-methylphenyl)quinolin-4-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]phenol is Cc1ccc(-c2cc(Nc3ccc(O)c(CN4CCN(C)CC4)c3)c3ccccc3n2)cc1.
What is the InChIKey of 4-[[2-(4-methylphenyl)quinolin-4-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]phenol?
The InChIKey is PHZGTXBOMBLHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O/c1-20-7-9-21(10-8-20)26-18-27(24-5-3-4-6-25(24)30-26)29-23-11-12-28(33)22(17-23)19-32-15-13-31(2)14-16-32/h3-12,17-18,33H,13-16,19H2,1-2H3,(H,29,30).
What are the key properties of 4-[[2-(4-methylphenyl)quinolin-4-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]phenol?
4-[[2-(4-methylphenyl)quinolin-4-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]phenol has a molecular weight of 438.58 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-methylphenyl)quinolin-4-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 10884663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).