3-[[6-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-yl]amino]-4-methylphenol

C26H27N3O2 — CID 44532534

IUPAC3-[[6-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-yl]amino]-4-methylphenol
SMILESCOCCNCc1cccc(-c2ccc3nccc(Nc4cc(O)ccc4C)c3c2)c1
InChIInChI=1S/C26H27N3O2/c1-18-6-8-22(30)16-26(18)29-25-10-11-28-24-9-7-21(15-23(24)25)20-5-3-4-19(14-20)17-27-12-13-31-2/h3-11,14-16,27,30H,12-13,17H2,1-2H3,(H,28,29)
InChIKeyZMGCCQAYRPBQJU-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.40
Rot. Bonds8

About 3-[[6-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-yl]amino]-4-methylphenol

3-[[6-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-yl]amino]-4-methylphenol (PubChem CID 44532534) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-[[6-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-yl]amino]-4-methylphenol.

Molecular Properties

Compound Name3-[[6-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-yl]amino]-4-methylphenol
PubChem CID44532534
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name3-[[6-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-yl]amino]-4-methylphenol
SMILESCOCCNCc1cccc(-c2ccc3nccc(Nc4cc(O)ccc4C)c3c2)c1
InChIInChI=1S/C26H27N3O2/c1-18-6-8-22(30)16-26(18)29-25-10-11-28-24-9-7-21(15-23(24)25)20-5-3-4-19(14-20)17-27-12-13-31-2/h3-11,14-16,27,30H,12-13,17H2,1-2H3,(H,28,29)
InChIKeyZMGCCQAYRPBQJU-UHFFFAOYSA-N
XLogP5.40
TPSA66.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3-[[6-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-yl]amino]-4-methylphenol?
The IUPAC name of 3-[[6-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-yl]amino]-4-methylphenol (CID 44532534) is 3-[[6-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-yl]amino]-4-methylphenol.
What is the SMILES notation for 3-[[6-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-yl]amino]-4-methylphenol?
The canonical SMILES for 3-[[6-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-yl]amino]-4-methylphenol is COCCNCc1cccc(-c2ccc3nccc(Nc4cc(O)ccc4C)c3c2)c1.
What is the InChIKey of 3-[[6-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-yl]amino]-4-methylphenol?
The InChIKey is ZMGCCQAYRPBQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-18-6-8-22(30)16-26(18)29-25-10-11-28-24-9-7-21(15-23(24)25)20-5-3-4-19(14-20)17-27-12-13-31-2/h3-11,14-16,27,30H,12-13,17H2,1-2H3,(H,28,29).
What are the key properties of 3-[[6-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-yl]amino]-4-methylphenol?
3-[[6-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-yl]amino]-4-methylphenol has a molecular weight of 413.52 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-yl]amino]-4-methylphenol is sourced from PubChem (CID 44532534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).