ethyl 2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(3-phenylpropyl)amino]ethyl]phenoxy]-2-methylpropanoate

C28H36N4O5 — CID 59298836

IUPACethyl 2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(3-phenylpropyl)amino]ethyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(CCN(CCCc2ccccc2)c2nn(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C28H36N4O5/c1-6-36-26(34)28(2,3)37-23-16-14-22(15-17-23)18-20-32(19-10-13-21-11-8-7-9-12-21)24-25(33)30(4)27(35)31(5)29-24/h7-9,11-12,14-17H,6,10,13,18-20H2,1-5H3
InChIKeyAGJUGUYZFGGUQY-UHFFFAOYSA-N
MW508.62 g/mol
LogP2.88
Rot. Bonds12

About ethyl 2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(3-phenylpropyl)amino]ethyl]phenoxy]-2-methylpropanoate

ethyl 2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(3-phenylpropyl)amino]ethyl]phenoxy]-2-methylpropanoate (PubChem CID 59298836) has the molecular formula C28H36N4O5 and a molecular weight of 508.62 g/mol. Its IUPAC name is ethyl 2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(3-phenylpropyl)amino]ethyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(3-phenylpropyl)amino]ethyl]phenoxy]-2-methylpropanoate
PubChem CID59298836
Molecular FormulaC28H36N4O5
Molecular Weight508.62 g/mol
Exact Mass508.27
IUPAC Nameethyl 2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(3-phenylpropyl)amino]ethyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(CCN(CCCc2ccccc2)c2nn(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C28H36N4O5/c1-6-36-26(34)28(2,3)37-23-16-14-22(15-17-23)18-20-32(19-10-13-21-11-8-7-9-12-21)24-25(33)30(4)27(35)31(5)29-24/h7-9,11-12,14-17H,6,10,13,18-20H2,1-5H3
InChIKeyAGJUGUYZFGGUQY-UHFFFAOYSA-N
XLogP2.88
TPSA95.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(3-phenylpropyl)amino]ethyl]phenoxy]-2-methylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(3-phenylpropyl)amino]ethyl]phenoxy]propyl propanoate
CID 151345194
2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(4,4,4-trifluorobutyl)amino]ethyl]phenoxy]-2-methylpentanoic acid
CID 68812807
ethyl 2-methyl-2-[4-[2-(3-phenylpropylamino)ethyl]phenoxy]propanoate
CID 69099777
ethyl 2-methyl-2-[4-[2-(2-phenylethylamino)ethyl]phenoxy]propanoate
CID 59298851
ethyl 2-[4-[2-(4-benzyl-6-cyclopentyl-3,5-dioxo-1,2,4-triazin-2-yl)ethyl]phenoxy]-2-methylpropanoate
CID 11466259
ethyl 2-methyl-2-[4-(phenoxymethyl)phenoxy]propanoate
CID 154100490
ethyl 2-[3-[3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-heptylamino]propoxy]phenyl]sulfanyl-2-methylpropanoate
CID 11856222
ethyl 2-[4-[2-[(2,4-diheptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenoxy]-2-methylpropanoate
CID 59298839
ethyl 2-[4-[3-[4-[(4-tert-butylphenyl)methyl]-1-methyl-5-oxo-4H-imidazol-2-yl]propyl]phenoxy]-2-methylpropanoate
CID 59015828
ethyl 2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]propyl]phenoxy]propanoate
CID 59016024
ethyl 2-methyl-2-[4-[3-(3-phenyl-1,2-oxazol-5-yl)propyl]phenoxy]propanoate
CID 59667385
2-methyl-2-[4-[3-[4-methyl-5-oxo-1-[(4-phenylphenyl)methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid
CID 10140939

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(3-phenylpropyl)amino]ethyl]phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(3-phenylpropyl)amino]ethyl]phenoxy]-2-methylpropanoate (CID 59298836) is ethyl 2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(3-phenylpropyl)amino]ethyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(3-phenylpropyl)amino]ethyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(3-phenylpropyl)amino]ethyl]phenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(CCN(CCCc2ccccc2)c2nn(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of ethyl 2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(3-phenylpropyl)amino]ethyl]phenoxy]-2-methylpropanoate?
The InChIKey is AGJUGUYZFGGUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5/c1-6-36-26(34)28(2,3)37-23-16-14-22(15-17-23)18-20-32(19-10-13-21-11-8-7-9-12-21)24-25(33)30(4)27(35)31(5)29-24/h7-9,11-12,14-17H,6,10,13,18-20H2,1-5H3.
What are the key properties of ethyl 2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(3-phenylpropyl)amino]ethyl]phenoxy]-2-methylpropanoate?
ethyl 2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(3-phenylpropyl)amino]ethyl]phenoxy]-2-methylpropanoate has a molecular weight of 508.62 g/mol, XLogP of 2.88, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(3-phenylpropyl)amino]ethyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 59298836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).