2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;2,4-diisocyanato-1-methylbenzene

C21H33N3O8 — CID 170852790

IUPAC2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;2,4-diisocyanato-1-methylbenzene
SMILESCc1ccc(N=C=O)cc1N=C=O.OCCOCCN(CCOCCO)CCOCCO
InChIInChI=1S/C12H27NO6.C9H6N2O2/c14-4-10-17-7-1-13(2-8-18-11-5-15)3-9-19-12-6-16;1-7-2-3-8(10-5-12)4-9(7)11-6-13/h14-16H,1-12H2;2-4H,1H3
InChIKeyDEKHGUNMVKRSPQ-UHFFFAOYSA-N
MW455.51 g/mol
LogP0.24
Rot. Bonds17

About 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;2,4-diisocyanato-1-methylbenzene

2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;2,4-diisocyanato-1-methylbenzene (PubChem CID 170852790) has the molecular formula C21H33N3O8 and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;2,4-diisocyanato-1-methylbenzene.

Molecular Properties

Compound Name2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;2,4-diisocyanato-1-methylbenzene
PubChem CID170852790
Molecular FormulaC21H33N3O8
Molecular Weight455.51 g/mol
Exact Mass455.23
IUPAC Name2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;2,4-diisocyanato-1-methylbenzene
SMILESCc1ccc(N=C=O)cc1N=C=O.OCCOCCN(CCOCCO)CCOCCO
InChIInChI=1S/C12H27NO6.C9H6N2O2/c14-4-10-17-7-1-13(2-8-18-11-5-15)3-9-19-12-6-16;1-7-2-3-8(10-5-12)4-9(7)11-6-13/h14-16H,1-12H2;2-4H,1H3
InChIKeyDEKHGUNMVKRSPQ-UHFFFAOYSA-N
XLogP0.24
TPSA150.48 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2,4-diisocyanato-1-methylbenzene;2-(2-hydroxyethoxy)ethanol
CID 86733594
2,4-diisocyanato-1-methylbenzene;hexane-1,6-diol
CID 161059816
2,2-bis(hydroxymethyl)propane-1,3-diol;2,4-diisocyanato-1-methylbenzene
CID 88619906
2,4-diisocyanato-1-methylbenzene;ethane-1,2-diol;2-hydroxyethyl prop-2-enoate
CID 87603681
carbonyl diisocyanate;2,4-diisocyanato-1-methylbenzene
CID 175300596
2,4-diisocyanato-1-methylbenzene;isocyanatobenzene
CID 87329283
1,4-diisocyanatobutane;2,4-diisocyanato-1-methylbenzene
CID 18769692
2,4-diisocyanato-1-methylbenzene;1-isocyanato-2-[(2-isocyanatophenyl)methyl]benzene
CID 160769129
2-isocyanato-4-(3-isocyanato-4-methylphenyl)-1-methylbenzene
CID 88681911
2-(4-isocyanato-N-methylanilino)ethanol
CID 169353633
ethyl N-(5-isocyanato-2-methylphenyl)-N-methylcarbamate
CID 90338881
2,4-diisocyanato-1-methylbenzene;ethanol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;[4-[(4-isocyanatophenyl)methyl]phenyl] cyanate
CID 158071606

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;2,4-diisocyanato-1-methylbenzene?
The IUPAC name of 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;2,4-diisocyanato-1-methylbenzene (CID 170852790) is 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;2,4-diisocyanato-1-methylbenzene.
What is the SMILES notation for 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;2,4-diisocyanato-1-methylbenzene?
The canonical SMILES for 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;2,4-diisocyanato-1-methylbenzene is Cc1ccc(N=C=O)cc1N=C=O.OCCOCCN(CCOCCO)CCOCCO.
What is the InChIKey of 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;2,4-diisocyanato-1-methylbenzene?
The InChIKey is DEKHGUNMVKRSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO6.C9H6N2O2/c14-4-10-17-7-1-13(2-8-18-11-5-15)3-9-19-12-6-16;1-7-2-3-8(10-5-12)4-9(7)11-6-13/h14-16H,1-12H2;2-4H,1H3.
What are the key properties of 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;2,4-diisocyanato-1-methylbenzene?
2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;2,4-diisocyanato-1-methylbenzene has a molecular weight of 455.51 g/mol, XLogP of 0.24, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;2,4-diisocyanato-1-methylbenzene is sourced from PubChem (CID 170852790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).