N-[(E)-benzylideneamino]-2-[4-[2-[2-[2-[2-[2-[2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide

C32H54N5O12P — CID 162478351

IUPACN-[(E)-benzylideneamino]-2-[4-[2-[2-[2-[2-[2-[2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide
SMILESCCOP(=O)(CCOCCOCCOCCOCCOCCOCCOCCOCc1cn(CC(=O)N/N=C/c2ccccc2)nn1)OCC
InChIInChI=1S/C32H54N5O12P/c1-3-48-50(39,49-4-2)25-24-46-21-20-44-17-16-42-13-12-40-10-11-41-14-15-43-18-19-45-22-23-47-29-31-27-37(36-34-31)28-32(38)35-33-26-30-8-6-5-7-9-30/h5-9,26-27H,3-4,10-25,28-29H2,1-2H3,(H,35,38)/b33-26+
InChIKeyFLFSLEXQKUCYNH-MHTZHOPKSA-N
MW731.78 g/mol
LogP2.33
Rot. Bonds34

About N-[(E)-benzylideneamino]-2-[4-[2-[2-[2-[2-[2-[2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide

N-[(E)-benzylideneamino]-2-[4-[2-[2-[2-[2-[2-[2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide (PubChem CID 162478351) has the molecular formula C32H54N5O12P and a molecular weight of 731.78 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-2-[4-[2-[2-[2-[2-[2-[2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-2-[4-[2-[2-[2-[2-[2-[2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide
PubChem CID162478351
Molecular FormulaC32H54N5O12P
Molecular Weight731.78 g/mol
Exact Mass731.35
IUPAC NameN-[(E)-benzylideneamino]-2-[4-[2-[2-[2-[2-[2-[2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide
SMILESCCOP(=O)(CCOCCOCCOCCOCCOCCOCCOCCOCc1cn(CC(=O)N/N=C/c2ccccc2)nn1)OCC
InChIInChI=1S/C32H54N5O12P/c1-3-48-50(39,49-4-2)25-24-46-21-20-44-17-16-42-13-12-40-10-11-41-14-15-43-18-19-45-22-23-47-29-31-27-37(36-34-31)28-32(38)35-33-26-30-8-6-5-7-9-30/h5-9,26-27H,3-4,10-25,28-29H2,1-2H3,(H,35,38)/b33-26+
InChIKeyFLFSLEXQKUCYNH-MHTZHOPKSA-N
XLogP2.33
TPSA181.54 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds34
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.78
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(4-phenyltriazol-1-yl)acetamide
CID 172988377
N-phenyl-2-[4-[[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]triazol-1-yl]acetamide
CID 171391927
ethyl 4-[2-[2-[ethoxy(methyl)phosphoryl]ethoxy]ethoxymethyl]triazole-1-carboxylate
CID 148784728
4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-1-[(3,4,5-tridodecoxyphenyl)methyl]triazole
CID 130320317
N-(benzylideneamino)-2-(5-phenyltetrazol-2-yl)acetamide
CID 568805
N-(benzylideneamino)-2-(2-ethoxyphenoxy)acetamide
CID 724075
N-(benzylideneamino)-2-(4-ethylpiperazin-1-yl)acetamide
CID 791586
N-(2-diethoxyphosphorylethyl)-1-phenylmethanimine
CID 172686597
1-[4-[2-[[1-(3,3-dimethyl-2-methylidenebutyl)triazol-4-yl]methoxy]ethoxymethyl]triazol-1-yl]-3,3-dimethylbutan-2-one
CID 168842019
N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 8524149
N-[(E)-benzylideneamino]butanamide
CID 6872028
[1-[2-[4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]ethyl]triazol-4-yl]methyl propanoate
CID 90677380

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-2-[4-[2-[2-[2-[2-[2-[2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide?
The IUPAC name of N-[(E)-benzylideneamino]-2-[4-[2-[2-[2-[2-[2-[2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide (CID 162478351) is N-[(E)-benzylideneamino]-2-[4-[2-[2-[2-[2-[2-[2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-2-[4-[2-[2-[2-[2-[2-[2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide?
The canonical SMILES for N-[(E)-benzylideneamino]-2-[4-[2-[2-[2-[2-[2-[2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide is CCOP(=O)(CCOCCOCCOCCOCCOCCOCCOCCOCc1cn(CC(=O)N/N=C/c2ccccc2)nn1)OCC.
What is the InChIKey of N-[(E)-benzylideneamino]-2-[4-[2-[2-[2-[2-[2-[2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide?
The InChIKey is FLFSLEXQKUCYNH-MHTZHOPKSA-N. The full InChI is InChI=1S/C32H54N5O12P/c1-3-48-50(39,49-4-2)25-24-46-21-20-44-17-16-42-13-12-40-10-11-41-14-15-43-18-19-45-22-23-47-29-31-27-37(36-34-31)28-32(38)35-33-26-30-8-6-5-7-9-30/h5-9,26-27H,3-4,10-25,28-29H2,1-2H3,(H,35,38)/b33-26+.
What are the key properties of N-[(E)-benzylideneamino]-2-[4-[2-[2-[2-[2-[2-[2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide?
N-[(E)-benzylideneamino]-2-[4-[2-[2-[2-[2-[2-[2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide has a molecular weight of 731.78 g/mol, XLogP of 2.33, 34 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-2-[4-[2-[2-[2-[2-[2-[2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide is sourced from PubChem (CID 162478351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).