ethyl (3E)-2-[3-aminopropyl(diphenyl)-λ5-phosphanylidene]-3-(carbamoylhydrazinylidene)butanoate

C22H29N4O3P — CID 56600246

IUPACethyl (3E)-2-[3-aminopropyl(diphenyl)-λ5-phosphanylidene]-3-(carbamoylhydrazinylidene)butanoate
SMILESCCOC(=O)C(/C(C)=N/NC(N)=O)=P(CCCN)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H29N4O3P/c1-3-29-21(27)20(17(2)25-26-22(24)28)30(16-10-15-23,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14H,3,10,15-16,23H2,1-2H3,(H3,24,26,28)/b25-17+
InChIKeyQJVLVPMHSIMQQY-KOEQRZSOSA-N
MW428.47 g/mol
LogP1.78
Rot. Bonds9

About ethyl (3E)-2-[3-aminopropyl(diphenyl)-λ5-phosphanylidene]-3-(carbamoylhydrazinylidene)butanoate

ethyl (3E)-2-[3-aminopropyl(diphenyl)-λ5-phosphanylidene]-3-(carbamoylhydrazinylidene)butanoate (PubChem CID 56600246) has the molecular formula C22H29N4O3P and a molecular weight of 428.47 g/mol. Its IUPAC name is ethyl (3E)-2-[3-aminopropyl(diphenyl)-λ5-phosphanylidene]-3-(carbamoylhydrazinylidene)butanoate.

Molecular Properties

Compound Nameethyl (3E)-2-[3-aminopropyl(diphenyl)-λ5-phosphanylidene]-3-(carbamoylhydrazinylidene)butanoate
PubChem CID56600246
Molecular FormulaC22H29N4O3P
Molecular Weight428.47 g/mol
Exact Mass428.20
IUPAC Nameethyl (3E)-2-[3-aminopropyl(diphenyl)-λ5-phosphanylidene]-3-(carbamoylhydrazinylidene)butanoate
SMILESCCOC(=O)C(/C(C)=N/NC(N)=O)=P(CCCN)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H29N4O3P/c1-3-29-21(27)20(17(2)25-26-22(24)28)30(16-10-15-23,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14H,3,10,15-16,23H2,1-2H3,(H3,24,26,28)/b25-17+
InChIKeyQJVLVPMHSIMQQY-KOEQRZSOSA-N
XLogP1.78
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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

ethyl (2Z,3E)-3-(carbamoylhydrazinylidene)-2-[(E)-1-phenylethylidenehydrazinylidene]butanoate
CID 134915436
ethyl (3E)-3-(carbamoylhydrazinylidene)-2-oxobutanoate
CID 10845739
ethyl 2-(acetylhydrazinylidene)-2-phenylacetate
CID 90720670
ethyl (2Z,3E)-3-(carbamothioylhydrazinylidene)-2-(phenylhydrazinylidene)butanoate
CID 98518108
1-O-ethyl 5-O-methyl 2,4-dioxo-3-(triphenyl-lambda5-phosphanylidene)pentanedioate
CID 15261015
ethyl N-[(1-oxo-1-phenylpropan-2-ylidene)amino]carbamate
CID 5085967
diethyl 2-(carbamoylhydrazinylidene)butanedioate
CID 131879435
ethyl (E)-2-[(triphenyl-λ5-phosphanylidene)amino]but-2-enoate
CID 11143605
[(1-ethoxy-1-oxopropan-2-ylidene)amino] benzoate
CID 131876396
ethyl 3-hydroxy-2-phenylbut-2-enoate
CID 138115443
ethyl 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate
CID 13076800
[(E)-5-phenylpentan-2-ylideneamino]urea
CID 121008889

Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-2-[3-aminopropyl(diphenyl)-λ5-phosphanylidene]-3-(carbamoylhydrazinylidene)butanoate?
The IUPAC name of ethyl (3E)-2-[3-aminopropyl(diphenyl)-λ5-phosphanylidene]-3-(carbamoylhydrazinylidene)butanoate (CID 56600246) is ethyl (3E)-2-[3-aminopropyl(diphenyl)-λ5-phosphanylidene]-3-(carbamoylhydrazinylidene)butanoate.
What is the SMILES notation for ethyl (3E)-2-[3-aminopropyl(diphenyl)-λ5-phosphanylidene]-3-(carbamoylhydrazinylidene)butanoate?
The canonical SMILES for ethyl (3E)-2-[3-aminopropyl(diphenyl)-λ5-phosphanylidene]-3-(carbamoylhydrazinylidene)butanoate is CCOC(=O)C(/C(C)=N/NC(N)=O)=P(CCCN)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (3E)-2-[3-aminopropyl(diphenyl)-λ5-phosphanylidene]-3-(carbamoylhydrazinylidene)butanoate?
The InChIKey is QJVLVPMHSIMQQY-KOEQRZSOSA-N. The full InChI is InChI=1S/C22H29N4O3P/c1-3-29-21(27)20(17(2)25-26-22(24)28)30(16-10-15-23,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14H,3,10,15-16,23H2,1-2H3,(H3,24,26,28)/b25-17+.
What are the key properties of ethyl (3E)-2-[3-aminopropyl(diphenyl)-λ5-phosphanylidene]-3-(carbamoylhydrazinylidene)butanoate?
ethyl (3E)-2-[3-aminopropyl(diphenyl)-λ5-phosphanylidene]-3-(carbamoylhydrazinylidene)butanoate has a molecular weight of 428.47 g/mol, XLogP of 1.78, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-2-[3-aminopropyl(diphenyl)-λ5-phosphanylidene]-3-(carbamoylhydrazinylidene)butanoate is sourced from PubChem (CID 56600246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).