2-[2-[2-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propylamino]ethylamino]ethyliminomethyl]phenol

C20H34N4O4Si — CID 135476248

IUPAC2-[2-[2-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propylamino]ethylamino]ethyliminomethyl]phenol
SMILESOc1ccccc1/C=N/CCNCCNCCC[Si]12OCCN(CCO1)CCO2
InChIInChI=1S/C20H34N4O4Si/c25-20-5-2-1-4-19(20)18-23-10-9-22-8-7-21-6-3-17-29-26-14-11-24(12-15-27-29)13-16-28-29/h1-2,4-5,18,21-22,25H,3,6-17H2/b23-18+
InChIKeyIBMOTKRRZBWMTP-PTGBLXJZSA-N
MW422.60 g/mol
LogP0.70
Rot. Bonds11

About 2-[2-[2-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propylamino]ethylamino]ethyliminomethyl]phenol

2-[2-[2-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propylamino]ethylamino]ethyliminomethyl]phenol (PubChem CID 135476248) has the molecular formula C20H34N4O4Si and a molecular weight of 422.60 g/mol. Its IUPAC name is 2-[2-[2-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propylamino]ethylamino]ethyliminomethyl]phenol.

Molecular Properties

Compound Name2-[2-[2-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propylamino]ethylamino]ethyliminomethyl]phenol
PubChem CID135476248
Molecular FormulaC20H34N4O4Si
Molecular Weight422.60 g/mol
Exact Mass422.23
IUPAC Name2-[2-[2-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propylamino]ethylamino]ethyliminomethyl]phenol
SMILESOc1ccccc1/C=N/CCNCCNCCC[Si]12OCCN(CCO1)CCO2
InChIInChI=1S/C20H34N4O4Si/c25-20-5-2-1-4-19(20)18-23-10-9-22-8-7-21-6-3-17-29-26-14-11-24(12-15-27-29)13-16-28-29/h1-2,4-5,18,21-22,25H,3,6-17H2/b23-18+
InChIKeyIBMOTKRRZBWMTP-PTGBLXJZSA-N
XLogP0.70
TPSA87.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N'-[2-[(4-bromophenyl)methylideneamino]ethyl]-N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]ethane-1,2-diamine
CID 10838610
N'-[2-[(2-chloro-3-nitrophenyl)methylideneamino]ethyl]-N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]ethane-1,2-diamine
CID 10838629
2-[3-[2-[3-[(2-hydroxyphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]phenol
CID 5260284
2-[2-(2-hydroxyethylamino)ethyliminomethyl]phenol
CID 139082337
2-[2-[2-(3-trimethoxysilylpropylamino)ethylamino]ethyliminomethyl]phenol
CID 136753245
2-[2-[2-[(2-nitrosophenyl)methylideneamino]ethylamino]ethyliminomethyl]phenol
CID 137241052
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol;yttrium
CID 136641033
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol;manganese(2+)
CID 135568472
gold;2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
CID 136506148
bis(2-[2-(aziridin-1-yl)ethyliminomethyl]phenol);cobalt(2+)
CID 3937622
cobalt;2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol;hydrate
CID 135442959
sodium;cobalt;2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
CID 135544422

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propylamino]ethylamino]ethyliminomethyl]phenol?
The IUPAC name of 2-[2-[2-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propylamino]ethylamino]ethyliminomethyl]phenol (CID 135476248) is 2-[2-[2-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propylamino]ethylamino]ethyliminomethyl]phenol.
What is the SMILES notation for 2-[2-[2-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propylamino]ethylamino]ethyliminomethyl]phenol?
The canonical SMILES for 2-[2-[2-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propylamino]ethylamino]ethyliminomethyl]phenol is Oc1ccccc1/C=N/CCNCCNCCC[Si]12OCCN(CCO1)CCO2.
What is the InChIKey of 2-[2-[2-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propylamino]ethylamino]ethyliminomethyl]phenol?
The InChIKey is IBMOTKRRZBWMTP-PTGBLXJZSA-N. The full InChI is InChI=1S/C20H34N4O4Si/c25-20-5-2-1-4-19(20)18-23-10-9-22-8-7-21-6-3-17-29-26-14-11-24(12-15-27-29)13-16-28-29/h1-2,4-5,18,21-22,25H,3,6-17H2/b23-18+.
What are the key properties of 2-[2-[2-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propylamino]ethylamino]ethyliminomethyl]phenol?
2-[2-[2-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propylamino]ethylamino]ethyliminomethyl]phenol has a molecular weight of 422.60 g/mol, XLogP of 0.70, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propylamino]ethylamino]ethyliminomethyl]phenol is sourced from PubChem (CID 135476248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).