2-[[8-[(2,5-dihydroxyphenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzene-1,4-diol

C24H36N4O4 — CID 170349898

IUPAC2-[[8-[(2,5-dihydroxyphenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzene-1,4-diol
SMILESOc1ccc(O)c(CN2CCCNCCN(Cc3cc(O)ccc3O)CCCNCC2)c1
InChIInChI=1S/C24H36N4O4/c29-21-3-5-23(31)19(15-21)17-27-11-1-7-25-9-14-28(12-2-8-26-10-13-27)18-20-16-22(30)4-6-24(20)32/h3-6,15-16,25-26,29-32H,1-2,7-14,17-18H2
InChIKeyKYTOUTANIKEHSU-UHFFFAOYSA-N
MW444.58 g/mol
LogP1.79
Rot. Bonds4

About 2-[[8-[(2,5-dihydroxyphenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzene-1,4-diol

2-[[8-[(2,5-dihydroxyphenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzene-1,4-diol (PubChem CID 170349898) has the molecular formula C24H36N4O4 and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-[[8-[(2,5-dihydroxyphenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[[8-[(2,5-dihydroxyphenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzene-1,4-diol
PubChem CID170349898
Molecular FormulaC24H36N4O4
Molecular Weight444.58 g/mol
Exact Mass444.27
IUPAC Name2-[[8-[(2,5-dihydroxyphenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzene-1,4-diol
SMILESOc1ccc(O)c(CN2CCCNCCN(Cc3cc(O)ccc3O)CCCNCC2)c1
InChIInChI=1S/C24H36N4O4/c29-21-3-5-23(31)19(15-21)17-27-11-1-7-25-9-14-28(12-2-8-26-10-13-27)18-20-16-22(30)4-6-24(20)32/h3-6,15-16,25-26,29-32H,1-2,7-14,17-18H2
InChIKeyKYTOUTANIKEHSU-UHFFFAOYSA-N
XLogP1.79
TPSA111.46 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 51.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

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CID 61057832
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4-(methoxymethyl)-2-(piperazin-1-ylmethyl)phenol
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4-(piperazin-1-ylmethyl)benzene-1,2,3-triol
CID 12900434
N-[4-hydroxy-2-(piperazin-1-ylmethyl)phenyl]formamide
CID 82510499
3-(piperazin-1-ylmethyl)-1H-indol-5-ol
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3-(piperazin-1-ylmethyl)-1-benzofuran-6-ol
CID 117177562
4-amino-2-(azetidin-1-ylmethyl)phenol
CID 130546739
5-methyl-2-(piperazin-1-ylmethyl)phenol
CID 82610699
4-(piperazin-1-ylmethyl)naphthalen-1-ol
CID 82263156
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
4-fluoro-2-[[4-[(5-fluoro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenol
CID 102417416

Frequently Asked Questions

What is the IUPAC name of 2-[[8-[(2,5-dihydroxyphenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzene-1,4-diol?
The IUPAC name of 2-[[8-[(2,5-dihydroxyphenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzene-1,4-diol (CID 170349898) is 2-[[8-[(2,5-dihydroxyphenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzene-1,4-diol.
What is the SMILES notation for 2-[[8-[(2,5-dihydroxyphenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzene-1,4-diol?
The canonical SMILES for 2-[[8-[(2,5-dihydroxyphenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzene-1,4-diol is Oc1ccc(O)c(CN2CCCNCCN(Cc3cc(O)ccc3O)CCCNCC2)c1.
What is the InChIKey of 2-[[8-[(2,5-dihydroxyphenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzene-1,4-diol?
The InChIKey is KYTOUTANIKEHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O4/c29-21-3-5-23(31)19(15-21)17-27-11-1-7-25-9-14-28(12-2-8-26-10-13-27)18-20-16-22(30)4-6-24(20)32/h3-6,15-16,25-26,29-32H,1-2,7-14,17-18H2.
What are the key properties of 2-[[8-[(2,5-dihydroxyphenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzene-1,4-diol?
2-[[8-[(2,5-dihydroxyphenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzene-1,4-diol has a molecular weight of 444.58 g/mol, XLogP of 1.79, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[(2,5-dihydroxyphenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzene-1,4-diol is sourced from PubChem (CID 170349898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).