N-[4-[ethyl(hydroxy)amino]-6-[[(E)-4-methoxybut-2-enoxy]methyl-(methoxymethyl)amino]-1,3,5-triazin-2-yl]-N-(methoxymethyl)acetamide

C17H30N6O6 — CID 59141662

IUPACN-[4-[ethyl(hydroxy)amino]-6-[[(E)-4-methoxybut-2-enoxy]methyl-(methoxymethyl)amino]-1,3,5-triazin-2-yl]-N-(methoxymethyl)acetamide
SMILESCCN(O)c1nc(N(COC)COC/C=C/COC)nc(N(COC)C(C)=O)n1
InChIInChI=1S/C17H30N6O6/c1-6-23(25)17-19-15(18-16(20-17)22(13-28-5)14(2)24)21(11-27-4)12-29-10-8-7-9-26-3/h7-8,25H,6,9-13H2,1-5H3/b8-7+
InChIKeyFBMRHZUYCGROKA-BQYQJAHWSA-N
MW414.46 g/mol
LogP0.63
Rot. Bonds14

About N-[4-[ethyl(hydroxy)amino]-6-[[(E)-4-methoxybut-2-enoxy]methyl-(methoxymethyl)amino]-1,3,5-triazin-2-yl]-N-(methoxymethyl)acetamide

N-[4-[ethyl(hydroxy)amino]-6-[[(E)-4-methoxybut-2-enoxy]methyl-(methoxymethyl)amino]-1,3,5-triazin-2-yl]-N-(methoxymethyl)acetamide (PubChem CID 59141662) has the molecular formula C17H30N6O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is N-[4-[ethyl(hydroxy)amino]-6-[[(E)-4-methoxybut-2-enoxy]methyl-(methoxymethyl)amino]-1,3,5-triazin-2-yl]-N-(methoxymethyl)acetamide.

Molecular Properties

Compound NameN-[4-[ethyl(hydroxy)amino]-6-[[(E)-4-methoxybut-2-enoxy]methyl-(methoxymethyl)amino]-1,3,5-triazin-2-yl]-N-(methoxymethyl)acetamide
PubChem CID59141662
Molecular FormulaC17H30N6O6
Molecular Weight414.46 g/mol
Exact Mass414.22
IUPAC NameN-[4-[ethyl(hydroxy)amino]-6-[[(E)-4-methoxybut-2-enoxy]methyl-(methoxymethyl)amino]-1,3,5-triazin-2-yl]-N-(methoxymethyl)acetamide
SMILESCCN(O)c1nc(N(COC)COC/C=C/COC)nc(N(COC)C(C)=O)n1
InChIInChI=1S/C17H30N6O6/c1-6-23(25)17-19-15(18-16(20-17)22(13-28-5)14(2)24)21(11-27-4)12-29-10-8-7-9-26-3/h7-8,25H,6,9-13H2,1-5H3/b8-7+
InChIKeyFBMRHZUYCGROKA-BQYQJAHWSA-N
XLogP0.63
TPSA122.61 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 50.63
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[ethyl(hydroxy)amino]-6-[[(E)-4-methoxybut-2-enoxy]methyl-(methoxymethyl)amino]-1,3,5-triazin-2-yl]-N-(methoxymethyl)acetamide?
The IUPAC name of N-[4-[ethyl(hydroxy)amino]-6-[[(E)-4-methoxybut-2-enoxy]methyl-(methoxymethyl)amino]-1,3,5-triazin-2-yl]-N-(methoxymethyl)acetamide (CID 59141662) is N-[4-[ethyl(hydroxy)amino]-6-[[(E)-4-methoxybut-2-enoxy]methyl-(methoxymethyl)amino]-1,3,5-triazin-2-yl]-N-(methoxymethyl)acetamide.
What is the SMILES notation for N-[4-[ethyl(hydroxy)amino]-6-[[(E)-4-methoxybut-2-enoxy]methyl-(methoxymethyl)amino]-1,3,5-triazin-2-yl]-N-(methoxymethyl)acetamide?
The canonical SMILES for N-[4-[ethyl(hydroxy)amino]-6-[[(E)-4-methoxybut-2-enoxy]methyl-(methoxymethyl)amino]-1,3,5-triazin-2-yl]-N-(methoxymethyl)acetamide is CCN(O)c1nc(N(COC)COC/C=C/COC)nc(N(COC)C(C)=O)n1.
What is the InChIKey of N-[4-[ethyl(hydroxy)amino]-6-[[(E)-4-methoxybut-2-enoxy]methyl-(methoxymethyl)amino]-1,3,5-triazin-2-yl]-N-(methoxymethyl)acetamide?
The InChIKey is FBMRHZUYCGROKA-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H30N6O6/c1-6-23(25)17-19-15(18-16(20-17)22(13-28-5)14(2)24)21(11-27-4)12-29-10-8-7-9-26-3/h7-8,25H,6,9-13H2,1-5H3/b8-7+.
What are the key properties of N-[4-[ethyl(hydroxy)amino]-6-[[(E)-4-methoxybut-2-enoxy]methyl-(methoxymethyl)amino]-1,3,5-triazin-2-yl]-N-(methoxymethyl)acetamide?
N-[4-[ethyl(hydroxy)amino]-6-[[(E)-4-methoxybut-2-enoxy]methyl-(methoxymethyl)amino]-1,3,5-triazin-2-yl]-N-(methoxymethyl)acetamide has a molecular weight of 414.46 g/mol, XLogP of 0.63, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[ethyl(hydroxy)amino]-6-[[(E)-4-methoxybut-2-enoxy]methyl-(methoxymethyl)amino]-1,3,5-triazin-2-yl]-N-(methoxymethyl)acetamide is sourced from PubChem (CID 59141662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).