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

C28H36N4O5 — CID 151345194

IUPAC2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(3-phenylpropyl)amino]ethyl]phenoxy]propyl propanoate
SMILESCCC(=O)OCC(C)Oc1ccc(CCN(CCCc2ccccc2)c2nn(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C28H36N4O5/c1-5-25(33)36-20-21(2)37-24-15-13-23(14-16-24)17-19-32(18-9-12-22-10-7-6-8-11-22)26-27(34)30(3)28(35)31(4)29-26/h6-8,10-11,13-16,21H,5,9,12,17-20H2,1-4H3
InChIKeyOLHWAOKMKUPANT-UHFFFAOYSA-N
MW508.62 g/mol
LogP2.88
Rot. Bonds13

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

2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(3-phenylpropyl)amino]ethyl]phenoxy]propyl propanoate (PubChem CID 151345194) has the molecular formula C28H36N4O5 and a molecular weight of 508.62 g/mol. Its IUPAC name is 2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(3-phenylpropyl)amino]ethyl]phenoxy]propyl propanoate.

Molecular Properties

Compound Name2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(3-phenylpropyl)amino]ethyl]phenoxy]propyl propanoate
PubChem CID151345194
Molecular FormulaC28H36N4O5
Molecular Weight508.62 g/mol
Exact Mass508.27
IUPAC Name2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(3-phenylpropyl)amino]ethyl]phenoxy]propyl propanoate
SMILESCCC(=O)OCC(C)Oc1ccc(CCN(CCCc2ccccc2)c2nn(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C28H36N4O5/c1-5-25(33)36-20-21(2)37-24-15-13-23(14-16-24)17-19-32(18-9-12-22-10-7-6-8-11-22)26-27(34)30(3)28(35)31(4)29-26/h6-8,10-11,13-16,21H,5,9,12,17-20H2,1-4H3
InChIKeyOLHWAOKMKUPANT-UHFFFAOYSA-N
XLogP2.88
TPSA95.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
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 2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(3-phenylpropyl)amino]ethyl]phenoxy]propyl propanoate with MolForge

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Related Compounds

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
2-phenoxypropyl octanoate
CID 73080448
6-amino-5-[2-[ethyl(2-phenylethyl)amino]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 47056286
ethyl 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-methylamino]acetate
CID 62005956
ethyl 2-chloro-3-[4-(1-phenylpropan-2-yloxy)phenyl]propanoate
CID 12615976
(2S)-2-amino-N,3-dimethyl-N-(3-phenylpropyl)pentanamide
CID 61172289
4-amino-N-benzyl-N-[2-(4-methoxyphenyl)ethyl]pentanamide
CID 120562136
(2S)-2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-3-phenylpropanoate
CID 91928423
2-[4-(2-oxochromene-3-carbonyl)phenoxy]propyl propanoate
CID 175067132
[(2R)-2-(4-phenoxyphenoxy)propyl] acetate
CID 10589281
2-octyldecyl 4-phenylbutanoate
CID 129279236
2-decyldodecyl 4-phenylbutanoate
CID 129279275

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(3-phenylpropyl)amino]ethyl]phenoxy]propyl propanoate?
The IUPAC name of 2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(3-phenylpropyl)amino]ethyl]phenoxy]propyl propanoate (CID 151345194) is 2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(3-phenylpropyl)amino]ethyl]phenoxy]propyl propanoate.
What is the SMILES notation for 2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(3-phenylpropyl)amino]ethyl]phenoxy]propyl propanoate?
The canonical SMILES for 2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(3-phenylpropyl)amino]ethyl]phenoxy]propyl propanoate is CCC(=O)OCC(C)Oc1ccc(CCN(CCCc2ccccc2)c2nn(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of 2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(3-phenylpropyl)amino]ethyl]phenoxy]propyl propanoate?
The InChIKey is OLHWAOKMKUPANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5/c1-5-25(33)36-20-21(2)37-24-15-13-23(14-16-24)17-19-32(18-9-12-22-10-7-6-8-11-22)26-27(34)30(3)28(35)31(4)29-26/h6-8,10-11,13-16,21H,5,9,12,17-20H2,1-4H3.
What are the key properties of 2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(3-phenylpropyl)amino]ethyl]phenoxy]propyl propanoate?
2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(3-phenylpropyl)amino]ethyl]phenoxy]propyl propanoate has a molecular weight of 508.62 g/mol, XLogP of 2.88, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(3-phenylpropyl)amino]ethyl]phenoxy]propyl propanoate is sourced from PubChem (CID 151345194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).