2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol

C28H31N5O — CID 102457855

IUPAC2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol
SMILESCc1ccc(O)c(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C28H31N5O/c1-23-11-12-28(34)24(18-23)19-32(20-25-8-2-5-13-29-25)16-17-33(21-26-9-3-6-14-30-26)22-27-10-4-7-15-31-27/h2-15,18,34H,16-17,19-22H2,1H3
InChIKeyUZVWYPUZVQVNII-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.59
Rot. Bonds11

About 2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol

2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol (PubChem CID 102457855) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol
PubChem CID102457855
Molecular FormulaC28H31N5O
Molecular Weight453.59 g/mol
Exact Mass453.25
IUPAC Name2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol
SMILESCc1ccc(O)c(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C28H31N5O/c1-23-11-12-28(34)24(18-23)19-32(20-25-8-2-5-13-29-25)16-17-33(21-26-9-3-6-14-30-26)22-27-10-4-7-15-31-27/h2-15,18,34H,16-17,19-22H2,1H3
InChIKeyUZVWYPUZVQVNII-UHFFFAOYSA-N
XLogP4.59
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.59
H-Bond Donors ≤ 51
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-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol?
The IUPAC name of 2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol (CID 102457855) is 2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol.
What is the SMILES notation for 2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol?
The canonical SMILES for 2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol is Cc1ccc(O)c(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)c1.
What is the InChIKey of 2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol?
The InChIKey is UZVWYPUZVQVNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O/c1-23-11-12-28(34)24(18-23)19-32(20-25-8-2-5-13-29-25)16-17-33(21-26-9-3-6-14-30-26)22-27-10-4-7-15-31-27/h2-15,18,34H,16-17,19-22H2,1H3.
What are the key properties of 2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol?
2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol has a molecular weight of 453.59 g/mol, XLogP of 4.59, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol is sourced from PubChem (CID 102457855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).