dibenzyl 2-(but-3-enylamino)ethyl phosphate

C20H26NO4P — CID 142745634

IUPACdibenzyl 2-(but-3-enylamino)ethyl phosphate
SMILESC=CCCNCCOP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C20H26NO4P/c1-2-3-14-21-15-16-23-26(22,24-17-19-10-6-4-7-11-19)25-18-20-12-8-5-9-13-20/h2,4-13,21H,1,3,14-18H2
InChIKeySMNZAYSIGQEAHZ-UHFFFAOYSA-N
MW375.41 g/mol
LogP4.71
Rot. Bonds13

About dibenzyl 2-(but-3-enylamino)ethyl phosphate

dibenzyl 2-(but-3-enylamino)ethyl phosphate (PubChem CID 142745634) has the molecular formula C20H26NO4P and a molecular weight of 375.41 g/mol. Its IUPAC name is dibenzyl 2-(but-3-enylamino)ethyl phosphate.

Molecular Properties

Compound Namedibenzyl 2-(but-3-enylamino)ethyl phosphate
PubChem CID142745634
Molecular FormulaC20H26NO4P
Molecular Weight375.41 g/mol
Exact Mass375.16
IUPAC Namedibenzyl 2-(but-3-enylamino)ethyl phosphate
SMILESC=CCCNCCOP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C20H26NO4P/c1-2-3-14-21-15-16-23-26(22,24-17-19-10-6-4-7-11-19)25-18-20-12-8-5-9-13-20/h2,4-13,21H,1,3,14-18H2
InChIKeySMNZAYSIGQEAHZ-UHFFFAOYSA-N
XLogP4.71
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl N-[3-bis(phenylmethoxy)phosphoryloxypropyl]carbamate
CID 156901166
benzyl bis(ethenyl) phosphate
CID 141056267
N-(2-phenylmethoxyethyl)hex-5-en-1-amine
CID 130560876
benzyl bis(2-phenoxyethyl) phosphate
CID 159104458
dibenzyl 3-hydroxypropyl phosphate
CID 86064803
dibenzyl chloromethyl phosphate;ethane
CID 144742868
dibenzyl benzylperoxymethyl phosphate
CID 138564478
bis(phenylmethoxy)phosphorylboranuide
CID 157313450
[phenylmethoxy(prop-2-enoxymethyl)phosphoryl]oxymethylbenzene
CID 142823878
benzyl ethenyl phosphono phosphate
CID 138678243
3-aminopropyl dibenzyl phosphate;3-aminopropyl dihydrogen phosphate
CID 159834846
N-(2-but-3-enoxyethyl)-4-phenylbutan-1-amine
CID 114184074

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-(but-3-enylamino)ethyl phosphate?
The IUPAC name of dibenzyl 2-(but-3-enylamino)ethyl phosphate (CID 142745634) is dibenzyl 2-(but-3-enylamino)ethyl phosphate.
What is the SMILES notation for dibenzyl 2-(but-3-enylamino)ethyl phosphate?
The canonical SMILES for dibenzyl 2-(but-3-enylamino)ethyl phosphate is C=CCCNCCOP(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-(but-3-enylamino)ethyl phosphate?
The InChIKey is SMNZAYSIGQEAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26NO4P/c1-2-3-14-21-15-16-23-26(22,24-17-19-10-6-4-7-11-19)25-18-20-12-8-5-9-13-20/h2,4-13,21H,1,3,14-18H2.
What are the key properties of dibenzyl 2-(but-3-enylamino)ethyl phosphate?
dibenzyl 2-(but-3-enylamino)ethyl phosphate has a molecular weight of 375.41 g/mol, XLogP of 4.71, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-(but-3-enylamino)ethyl phosphate is sourced from PubChem (CID 142745634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).