2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diol

C27H29N5O2 — CID 126618287

IUPAC2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diol
SMILESOc1ccc(O)c(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C27H29N5O2/c33-26-10-11-27(34)22(17-26)18-31(19-23-7-1-4-12-28-23)15-16-32(20-24-8-2-5-13-29-24)21-25-9-3-6-14-30-25/h1-14,17,33-34H,15-16,18-21H2
InChIKeyYNFPIRPFCAPUIA-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.99
Rot. Bonds11

About 2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diol

2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diol (PubChem CID 126618287) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diol
PubChem CID126618287
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diol
SMILESOc1ccc(O)c(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C27H29N5O2/c33-26-10-11-27(34)22(17-26)18-31(19-23-7-1-4-12-28-23)15-16-32(20-24-8-2-5-13-29-24)21-25-9-3-6-14-30-25/h1-14,17,33-34H,15-16,18-21H2
InChIKeyYNFPIRPFCAPUIA-UHFFFAOYSA-N
XLogP3.99
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diol?
The IUPAC name of 2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diol (CID 126618287) is 2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diol.
What is the SMILES notation for 2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diol?
The canonical SMILES for 2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diol is Oc1ccc(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]benzene-1,4-diol?
The InChIKey is YNFPIRPFCAPUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c33-26-10-11-27(34)22(17-26)18-31(19-23-7-1-4-12-28-23)15-16-32(20-24-8-2-5-13-29-24)21-25-9-3-6-14-30-25/h1-14,17,33-34H,15-16,18-21H2.
What are the key properties of 2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diol?
2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diol has a molecular weight of 455.56 g/mol, XLogP of 3.99, 11 rotatable bonds, 2 hydrogen bond donors, and 7 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]benzene-1,4-diol is sourced from PubChem (CID 126618287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).