2-[4-benzyl-7-[[2-(hydroxymethyl)phenyl]methyl]-1,4,7-triazonan-1-yl]phenol

C27H33N3O2 — CID 142081994

IUPAC2-[4-benzyl-7-[[2-(hydroxymethyl)phenyl]methyl]-1,4,7-triazonan-1-yl]phenol
SMILESOCc1ccccc1CN1CCN(Cc2ccccc2)CCN(c2ccccc2O)CC1
InChIInChI=1S/C27H33N3O2/c31-22-25-11-5-4-10-24(25)21-29-15-14-28(20-23-8-2-1-3-9-23)16-18-30(19-17-29)26-12-6-7-13-27(26)32/h1-13,31-32H,14-22H2
InChIKeyNKZRRUGFSBKUNJ-UHFFFAOYSA-N
MW431.58 g/mol
LogP3.71
Rot. Bonds6

About 2-[4-benzyl-7-[[2-(hydroxymethyl)phenyl]methyl]-1,4,7-triazonan-1-yl]phenol

2-[4-benzyl-7-[[2-(hydroxymethyl)phenyl]methyl]-1,4,7-triazonan-1-yl]phenol (PubChem CID 142081994) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 2-[4-benzyl-7-[[2-(hydroxymethyl)phenyl]methyl]-1,4,7-triazonan-1-yl]phenol.

Molecular Properties

Compound Name2-[4-benzyl-7-[[2-(hydroxymethyl)phenyl]methyl]-1,4,7-triazonan-1-yl]phenol
PubChem CID142081994
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name2-[4-benzyl-7-[[2-(hydroxymethyl)phenyl]methyl]-1,4,7-triazonan-1-yl]phenol
SMILESOCc1ccccc1CN1CCN(Cc2ccccc2)CCN(c2ccccc2O)CC1
InChIInChI=1S/C27H33N3O2/c31-22-25-11-5-4-10-24(25)21-29-15-14-28(20-23-8-2-1-3-9-23)16-18-30(19-17-29)26-12-6-7-13-27(26)32/h1-13,31-32H,14-22H2
InChIKeyNKZRRUGFSBKUNJ-UHFFFAOYSA-N
XLogP3.71
TPSA50.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-benzylpiperazin-1-yl)phenyl]methanol
CID 2741998
2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]phenol
CID 8529069
[3-(4-benzylpiperazin-1-yl)-4-pyridinyl]methanol
CID 105066656
2-(4-benzylpiperazin-1-yl)-5-bromophenol
CID 46737219
2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]phenol
CID 27156309
4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]benzamide
CID 25329756
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phenol
CID 23081158
2-[4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]phenyl]benzonitrile
CID 25343963
bis(copper(1+));bis(hexafluoroantimony(1-));hydrogen peroxide;bis(1,4,7-tribenzyl-1,4,7-triazonane)
CID 16687390
1-benzyl-4-[2-(methoxymethyl)phenyl]piperazine;1-[2-(methoxymethyl)phenyl]piperazine
CID 159879194
azane;2-(4-benzylpiperazin-1-yl)-6-fluorobenzoic acid
CID 174394059

Frequently Asked Questions

What is the IUPAC name of 2-[4-benzyl-7-[[2-(hydroxymethyl)phenyl]methyl]-1,4,7-triazonan-1-yl]phenol?
The IUPAC name of 2-[4-benzyl-7-[[2-(hydroxymethyl)phenyl]methyl]-1,4,7-triazonan-1-yl]phenol (CID 142081994) is 2-[4-benzyl-7-[[2-(hydroxymethyl)phenyl]methyl]-1,4,7-triazonan-1-yl]phenol.
What is the SMILES notation for 2-[4-benzyl-7-[[2-(hydroxymethyl)phenyl]methyl]-1,4,7-triazonan-1-yl]phenol?
The canonical SMILES for 2-[4-benzyl-7-[[2-(hydroxymethyl)phenyl]methyl]-1,4,7-triazonan-1-yl]phenol is OCc1ccccc1CN1CCN(Cc2ccccc2)CCN(c2ccccc2O)CC1.
What is the InChIKey of 2-[4-benzyl-7-[[2-(hydroxymethyl)phenyl]methyl]-1,4,7-triazonan-1-yl]phenol?
The InChIKey is NKZRRUGFSBKUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c31-22-25-11-5-4-10-24(25)21-29-15-14-28(20-23-8-2-1-3-9-23)16-18-30(19-17-29)26-12-6-7-13-27(26)32/h1-13,31-32H,14-22H2.
What are the key properties of 2-[4-benzyl-7-[[2-(hydroxymethyl)phenyl]methyl]-1,4,7-triazonan-1-yl]phenol?
2-[4-benzyl-7-[[2-(hydroxymethyl)phenyl]methyl]-1,4,7-triazonan-1-yl]phenol has a molecular weight of 431.58 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-benzyl-7-[[2-(hydroxymethyl)phenyl]methyl]-1,4,7-triazonan-1-yl]phenol is sourced from PubChem (CID 142081994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).