5-[2-[[(4-ethoxy-1,3,5-triazin-2-yl)-[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]methoxy]ethoxy]-2-methylpent-1-en-3-one

C23H36N4O7 — CID 139720457

IUPAC5-[2-[[(4-ethoxy-1,3,5-triazin-2-yl)-[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]methoxy]ethoxy]-2-methylpent-1-en-3-one
SMILESC=C(C)C(=O)CCOCCOCN(COCCOCCC(=O)C(=C)C)c1ncnc(OCC)n1
InChIInChI=1S/C23H36N4O7/c1-6-34-23-25-15-24-22(26-23)27(16-32-13-11-30-9-7-20(28)18(2)3)17-33-14-12-31-10-8-21(29)19(4)5/h15H,2,4,6-14,16-17H2,1,3,5H3
InChIKeyAMNIOZBBHYZANW-UHFFFAOYSA-N
MW480.56 g/mol
LogP2.13
Rot. Bonds21

About 5-[2-[[(4-ethoxy-1,3,5-triazin-2-yl)-[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]methoxy]ethoxy]-2-methylpent-1-en-3-one

5-[2-[[(4-ethoxy-1,3,5-triazin-2-yl)-[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]methoxy]ethoxy]-2-methylpent-1-en-3-one (PubChem CID 139720457) has the molecular formula C23H36N4O7 and a molecular weight of 480.56 g/mol. Its IUPAC name is 5-[2-[[(4-ethoxy-1,3,5-triazin-2-yl)-[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]methoxy]ethoxy]-2-methylpent-1-en-3-one.

Molecular Properties

Compound Name5-[2-[[(4-ethoxy-1,3,5-triazin-2-yl)-[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]methoxy]ethoxy]-2-methylpent-1-en-3-one
PubChem CID139720457
Molecular FormulaC23H36N4O7
Molecular Weight480.56 g/mol
Exact Mass480.26
IUPAC Name5-[2-[[(4-ethoxy-1,3,5-triazin-2-yl)-[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]methoxy]ethoxy]-2-methylpent-1-en-3-one
SMILESC=C(C)C(=O)CCOCCOCN(COCCOCCC(=O)C(=C)C)c1ncnc(OCC)n1
InChIInChI=1S/C23H36N4O7/c1-6-34-23-25-15-24-22(26-23)27(16-32-13-11-30-9-7-20(28)18(2)3)17-33-14-12-31-10-8-21(29)19(4)5/h15H,2,4,6-14,16-17H2,1,3,5H3
InChIKeyAMNIOZBBHYZANW-UHFFFAOYSA-N
XLogP2.13
TPSA122.20 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[2-[[(4-ethoxy-1,3,5-triazin-2-yl)-[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]methoxy]ethoxy]-2-methylpent-1-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(4-ethoxy-1,3,5-triazin-2-yl)-[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]methoxy]ethoxy]-2-methylpent-1-en-3-one?
The IUPAC name of 5-[2-[[(4-ethoxy-1,3,5-triazin-2-yl)-[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]methoxy]ethoxy]-2-methylpent-1-en-3-one (CID 139720457) is 5-[2-[[(4-ethoxy-1,3,5-triazin-2-yl)-[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]methoxy]ethoxy]-2-methylpent-1-en-3-one.
What is the SMILES notation for 5-[2-[[(4-ethoxy-1,3,5-triazin-2-yl)-[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]methoxy]ethoxy]-2-methylpent-1-en-3-one?
The canonical SMILES for 5-[2-[[(4-ethoxy-1,3,5-triazin-2-yl)-[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]methoxy]ethoxy]-2-methylpent-1-en-3-one is C=C(C)C(=O)CCOCCOCN(COCCOCCC(=O)C(=C)C)c1ncnc(OCC)n1.
What is the InChIKey of 5-[2-[[(4-ethoxy-1,3,5-triazin-2-yl)-[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]methoxy]ethoxy]-2-methylpent-1-en-3-one?
The InChIKey is AMNIOZBBHYZANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O7/c1-6-34-23-25-15-24-22(26-23)27(16-32-13-11-30-9-7-20(28)18(2)3)17-33-14-12-31-10-8-21(29)19(4)5/h15H,2,4,6-14,16-17H2,1,3,5H3.
What are the key properties of 5-[2-[[(4-ethoxy-1,3,5-triazin-2-yl)-[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]methoxy]ethoxy]-2-methylpent-1-en-3-one?
5-[2-[[(4-ethoxy-1,3,5-triazin-2-yl)-[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]methoxy]ethoxy]-2-methylpent-1-en-3-one has a molecular weight of 480.56 g/mol, XLogP of 2.13, 21 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[(4-ethoxy-1,3,5-triazin-2-yl)-[2-(4-methyl-3-oxopent-4-enoxy)ethoxymethyl]amino]methoxy]ethoxy]-2-methylpent-1-en-3-one is sourced from PubChem (CID 139720457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).