3-[[(2E,3E)-2-ethylidene-4-(2-methoxyethylcarbamoyl)hexa-3,5-dienoyl]amino]propanoyl azide

C15H21N5O4 — CID 142170270

IUPAC3-[[(2E,3E)-2-ethylidene-4-(2-methoxyethylcarbamoyl)hexa-3,5-dienoyl]amino]propanoyl azide
SMILESC=C/C(=C\C(=C/C)C(=O)NCCC(=O)N=[N+]=[N-])C(=O)NCCOC
InChIInChI=1S/C15H21N5O4/c1-4-11(14(22)17-7-6-13(21)19-20-16)10-12(5-2)15(23)18-8-9-24-3/h4-5,10H,2,6-9H2,1,3H3,(H,17,22)(H,18,23)/b11-4+,12-10+
InChIKeyQMLPBUBRUBLAHE-ADAYYPRKSA-N
MW335.36 g/mol
LogP1.15
Rot. Bonds10

About 3-[[(2E,3E)-2-ethylidene-4-(2-methoxyethylcarbamoyl)hexa-3,5-dienoyl]amino]propanoyl azide

3-[[(2E,3E)-2-ethylidene-4-(2-methoxyethylcarbamoyl)hexa-3,5-dienoyl]amino]propanoyl azide (PubChem CID 142170270) has the molecular formula C15H21N5O4 and a molecular weight of 335.36 g/mol. Its IUPAC name is 3-[[(2E,3E)-2-ethylidene-4-(2-methoxyethylcarbamoyl)hexa-3,5-dienoyl]amino]propanoyl azide.

Molecular Properties

Compound Name3-[[(2E,3E)-2-ethylidene-4-(2-methoxyethylcarbamoyl)hexa-3,5-dienoyl]amino]propanoyl azide
PubChem CID142170270
Molecular FormulaC15H21N5O4
Molecular Weight335.36 g/mol
Exact Mass335.16
IUPAC Name3-[[(2E,3E)-2-ethylidene-4-(2-methoxyethylcarbamoyl)hexa-3,5-dienoyl]amino]propanoyl azide
SMILESC=C/C(=C\C(=C/C)C(=O)NCCC(=O)N=[N+]=[N-])C(=O)NCCOC
InChIInChI=1S/C15H21N5O4/c1-4-11(14(22)17-7-6-13(21)19-20-16)10-12(5-2)15(23)18-8-9-24-3/h4-5,10H,2,6-9H2,1,3H3,(H,17,22)(H,18,23)/b11-4+,12-10+
InChIKeyQMLPBUBRUBLAHE-ADAYYPRKSA-N
XLogP1.15
TPSA133.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-ethenyl-N-(3-morpholin-4-ylpropyl)pent-2-enamide
CID 91111467
(2E)-2-[(Z)-but-2-enylidene]-N,N'-bis(2-methoxyethyl)-3-methylidenebutanediamide
CID 142170272
(2E,4Z)-N,N'-bis(2-methoxyethyl)-2-methyl-6-methylidenehepta-2,4-dienediamide
CID 142170277
(Z)-2-ethenyl-N,N'-bis(2-methoxyethyl)-3-[(Z)-prop-1-enyl]but-2-enediamide
CID 142170281
(2E,3E)-2-ethylidene-N-(2-methoxyethyl)-3-methylhexa-3,5-dienamide;molecular hydrogen
CID 143375881
ethane;(2E)-2-ethenyl-N-(2-methoxyethyl)-4-methylpenta-2,4-dienamide
CID 144403330
ethane;(2E)-2-ethenyl-N-(2-propoxyethyl)penta-2,4-dienamide
CID 144763082
N-[2-(2-aminoethoxy)ethyl]-4-(azidomethyl)-1-methylcyclohepta-2,4,6-triene-1-carboxamide
CID 156531443
N-(2-methoxyethyl)benzamide;yttrium
CID 156819413
N-(2-methoxyethyl)-2-methylprop-2-enamide;5-methoxy-2-methylpent-2-enamide
CID 160705460
N-(2-methoxyethyl)cyclohexa-1,5-diene-1-carboxamide;molecular hydrogen
CID 177165872
N,N-bis(2-methoxyethyl)-6-oxo-1H-pyridine-3-carboxamide
CID 43397886

Frequently Asked Questions

What is the IUPAC name of 3-[[(2E,3E)-2-ethylidene-4-(2-methoxyethylcarbamoyl)hexa-3,5-dienoyl]amino]propanoyl azide?
The IUPAC name of 3-[[(2E,3E)-2-ethylidene-4-(2-methoxyethylcarbamoyl)hexa-3,5-dienoyl]amino]propanoyl azide (CID 142170270) is 3-[[(2E,3E)-2-ethylidene-4-(2-methoxyethylcarbamoyl)hexa-3,5-dienoyl]amino]propanoyl azide.
What is the SMILES notation for 3-[[(2E,3E)-2-ethylidene-4-(2-methoxyethylcarbamoyl)hexa-3,5-dienoyl]amino]propanoyl azide?
The canonical SMILES for 3-[[(2E,3E)-2-ethylidene-4-(2-methoxyethylcarbamoyl)hexa-3,5-dienoyl]amino]propanoyl azide is C=C/C(=C\C(=C/C)C(=O)NCCC(=O)N=[N+]=[N-])C(=O)NCCOC.
What is the InChIKey of 3-[[(2E,3E)-2-ethylidene-4-(2-methoxyethylcarbamoyl)hexa-3,5-dienoyl]amino]propanoyl azide?
The InChIKey is QMLPBUBRUBLAHE-ADAYYPRKSA-N. The full InChI is InChI=1S/C15H21N5O4/c1-4-11(14(22)17-7-6-13(21)19-20-16)10-12(5-2)15(23)18-8-9-24-3/h4-5,10H,2,6-9H2,1,3H3,(H,17,22)(H,18,23)/b11-4+,12-10+.
What are the key properties of 3-[[(2E,3E)-2-ethylidene-4-(2-methoxyethylcarbamoyl)hexa-3,5-dienoyl]amino]propanoyl azide?
3-[[(2E,3E)-2-ethylidene-4-(2-methoxyethylcarbamoyl)hexa-3,5-dienoyl]amino]propanoyl azide has a molecular weight of 335.36 g/mol, XLogP of 1.15, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2E,3E)-2-ethylidene-4-(2-methoxyethylcarbamoyl)hexa-3,5-dienoyl]amino]propanoyl azide is sourced from PubChem (CID 142170270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).