2-[[3-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-(pyridin-2-ylmethyl)amino]methyl]phenol

C29H32N4O2 — CID 44532524

IUPAC2-[[3-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-(pyridin-2-ylmethyl)amino]methyl]phenol
SMILESOc1ccccc1CN(CCCN(Cc1ccccn1)Cc1ccccc1O)Cc1ccccn1
InChIInChI=1S/C29H32N4O2/c34-28-14-3-1-10-24(28)20-32(22-26-12-5-7-16-30-26)18-9-19-33(23-27-13-6-8-17-31-27)21-25-11-2-4-15-29(25)35/h1-8,10-17,34-35H,9,18-23H2
InChIKeyYEUXNOAMWYQJRM-UHFFFAOYSA-N
MW468.60 g/mol
LogP4.98
Rot. Bonds12

About 2-[[3-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-(pyridin-2-ylmethyl)amino]methyl]phenol

2-[[3-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-(pyridin-2-ylmethyl)amino]methyl]phenol (PubChem CID 44532524) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 2-[[3-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-(pyridin-2-ylmethyl)amino]methyl]phenol.

Molecular Properties

Compound Name2-[[3-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-(pyridin-2-ylmethyl)amino]methyl]phenol
PubChem CID44532524
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC Name2-[[3-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-(pyridin-2-ylmethyl)amino]methyl]phenol
SMILESOc1ccccc1CN(CCCN(Cc1ccccn1)Cc1ccccc1O)Cc1ccccn1
InChIInChI=1S/C29H32N4O2/c34-28-14-3-1-10-24(28)20-32(22-26-12-5-7-16-30-26)18-9-19-33(23-27-13-6-8-17-31-27)21-25-11-2-4-15-29(25)35/h1-8,10-17,34-35H,9,18-23H2
InChIKeyYEUXNOAMWYQJRM-UHFFFAOYSA-N
XLogP4.98
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[3-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-(pyridin-2-ylmethyl)amino]methyl]phenol?
The IUPAC name of 2-[[3-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-(pyridin-2-ylmethyl)amino]methyl]phenol (CID 44532524) is 2-[[3-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-(pyridin-2-ylmethyl)amino]methyl]phenol.
What is the SMILES notation for 2-[[3-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-(pyridin-2-ylmethyl)amino]methyl]phenol?
The canonical SMILES for 2-[[3-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-(pyridin-2-ylmethyl)amino]methyl]phenol is Oc1ccccc1CN(CCCN(Cc1ccccn1)Cc1ccccc1O)Cc1ccccn1.
What is the InChIKey of 2-[[3-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-(pyridin-2-ylmethyl)amino]methyl]phenol?
The InChIKey is YEUXNOAMWYQJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2/c34-28-14-3-1-10-24(28)20-32(22-26-12-5-7-16-30-26)18-9-19-33(23-27-13-6-8-17-31-27)21-25-11-2-4-15-29(25)35/h1-8,10-17,34-35H,9,18-23H2.
What are the key properties of 2-[[3-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-(pyridin-2-ylmethyl)amino]methyl]phenol?
2-[[3-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-(pyridin-2-ylmethyl)amino]methyl]phenol has a molecular weight of 468.60 g/mol, XLogP of 4.98, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-(pyridin-2-ylmethyl)amino]methyl]phenol is sourced from PubChem (CID 44532524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).