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

C28H30N4O2 — CID 15493502

IUPAC2-[[2-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
SMILESOc1ccccc1CN(CCN(Cc1ccccn1)Cc1ccccc1O)Cc1ccccn1
InChIInChI=1S/C28H30N4O2/c33-27-13-3-1-9-23(27)19-31(21-25-11-5-7-15-29-25)17-18-32(22-26-12-6-8-16-30-26)20-24-10-2-4-14-28(24)34/h1-16,33-34H,17-22H2
InChIKeyXPRPPAYXIVAKCF-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.59
Rot. Bonds11

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

2-[[2-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol (PubChem CID 15493502) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 2-[[2-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol.

Molecular Properties

Compound Name2-[[2-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
PubChem CID15493502
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name2-[[2-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
SMILESOc1ccccc1CN(CCN(Cc1ccccn1)Cc1ccccc1O)Cc1ccccn1
InChIInChI=1S/C28H30N4O2/c33-27-13-3-1-9-23(27)19-31(21-25-11-5-7-15-29-25)17-18-32(22-26-12-6-8-16-30-26)20-24-10-2-4-14-28(24)34/h1-16,33-34H,17-22H2
InChIKeyXPRPPAYXIVAKCF-UHFFFAOYSA-N
XLogP4.59
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.59
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-[[2-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol?
The IUPAC name of 2-[[2-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol (CID 15493502) is 2-[[2-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol.
What is the SMILES notation for 2-[[2-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol?
The canonical SMILES for 2-[[2-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol is Oc1ccccc1CN(CCN(Cc1ccccn1)Cc1ccccc1O)Cc1ccccn1.
What is the InChIKey of 2-[[2-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol?
The InChIKey is XPRPPAYXIVAKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c33-27-13-3-1-9-23(27)19-31(21-25-11-5-7-15-29-25)17-18-32(22-26-12-6-8-16-30-26)20-24-10-2-4-14-28(24)34/h1-16,33-34H,17-22H2.
What are the key properties of 2-[[2-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol?
2-[[2-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol has a molecular weight of 454.57 g/mol, XLogP of 4.59, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol is sourced from PubChem (CID 15493502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).