2-[[4,6-bis[3-(2-prop-2-enoyloxyethoxy)anilino]-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate

C30H32N6O8 — CID 155065581

IUPAC2-[[4,6-bis[3-(2-prop-2-enoyloxyethoxy)anilino]-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNc1nc(Nc2cccc(OCCOC(=O)C=C)c2)nc(Nc2cccc(OCCOC(=O)C=C)c2)n1
InChIInChI=1S/C30H32N6O8/c1-4-25(37)42-14-13-31-28-34-29(32-21-9-7-11-23(19-21)40-15-17-43-26(38)5-2)36-30(35-28)33-22-10-8-12-24(20-22)41-16-18-44-27(39)6-3/h4-12,19-20H,1-3,13-18H2,(H3,31,32,33,34,35,36)
InChIKeyWWGKWLGUHGAUGE-UHFFFAOYSA-N
MW604.62 g/mol
LogP3.72
Rot. Bonds19

About 2-[[4,6-bis[3-(2-prop-2-enoyloxyethoxy)anilino]-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate

2-[[4,6-bis[3-(2-prop-2-enoyloxyethoxy)anilino]-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate (PubChem CID 155065581) has the molecular formula C30H32N6O8 and a molecular weight of 604.62 g/mol. Its IUPAC name is 2-[[4,6-bis[3-(2-prop-2-enoyloxyethoxy)anilino]-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[[4,6-bis[3-(2-prop-2-enoyloxyethoxy)anilino]-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate
PubChem CID155065581
Molecular FormulaC30H32N6O8
Molecular Weight604.62 g/mol
Exact Mass604.23
IUPAC Name2-[[4,6-bis[3-(2-prop-2-enoyloxyethoxy)anilino]-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNc1nc(Nc2cccc(OCCOC(=O)C=C)c2)nc(Nc2cccc(OCCOC(=O)C=C)c2)n1
InChIInChI=1S/C30H32N6O8/c1-4-25(37)42-14-13-31-28-34-29(32-21-9-7-11-23(19-21)40-15-17-43-26(38)5-2)36-30(35-28)33-22-10-8-12-24(20-22)41-16-18-44-27(39)6-3/h4-12,19-20H,1-3,13-18H2,(H3,31,32,33,34,35,36)
InChIKeyWWGKWLGUHGAUGE-UHFFFAOYSA-N
XLogP3.72
TPSA172.12 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.62
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[4-anilino-6-[3-(2-hydroxyethoxy)anilino]-1,3,5-triazin-2-yl]amino]phenoxy]ethyl prop-2-enoate
CID 155065667
2-(3-hydroxyphenoxy)ethyl prop-2-enoate
CID 57126182
2-[3-(prop-2-enoyloxymethyl)phenoxy]ethyl prop-2-enoate
CID 118333634
2-[3-(3-methylphenyl)phenoxy]ethyl prop-2-enoate
CID 70425725
methyl prop-2-enoate;2-phenoxyethyl prop-2-enoate
CID 174741391
2-pyridin-3-yloxyethyl prop-2-enoate
CID 59502785
[4-[[4-anilino-6-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]phenyl] prop-2-enoate
CID 155065684
3-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 101392903
2-N-(3-undecoxyphenyl)-4-N,6-N-bis(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine
CID 58789715
[3-[[4,6-bis[3-(hydroxymethoxy)anilino]-1,3,5-triazin-2-yl]amino]phenoxy]methyl 2-methylprop-2-enoate
CID 155065630
2-(4-methylanilino)ethyl prop-2-enoate
CID 155280082
2-(2,3-diaminophenoxy)ethyl prop-2-enoate
CID 141212699

Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis[3-(2-prop-2-enoyloxyethoxy)anilino]-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate?
The IUPAC name of 2-[[4,6-bis[3-(2-prop-2-enoyloxyethoxy)anilino]-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate (CID 155065581) is 2-[[4,6-bis[3-(2-prop-2-enoyloxyethoxy)anilino]-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate.
What is the SMILES notation for 2-[[4,6-bis[3-(2-prop-2-enoyloxyethoxy)anilino]-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate?
The canonical SMILES for 2-[[4,6-bis[3-(2-prop-2-enoyloxyethoxy)anilino]-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate is C=CC(=O)OCCNc1nc(Nc2cccc(OCCOC(=O)C=C)c2)nc(Nc2cccc(OCCOC(=O)C=C)c2)n1.
What is the InChIKey of 2-[[4,6-bis[3-(2-prop-2-enoyloxyethoxy)anilino]-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate?
The InChIKey is WWGKWLGUHGAUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O8/c1-4-25(37)42-14-13-31-28-34-29(32-21-9-7-11-23(19-21)40-15-17-43-26(38)5-2)36-30(35-28)33-22-10-8-12-24(20-22)41-16-18-44-27(39)6-3/h4-12,19-20H,1-3,13-18H2,(H3,31,32,33,34,35,36).
What are the key properties of 2-[[4,6-bis[3-(2-prop-2-enoyloxyethoxy)anilino]-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate?
2-[[4,6-bis[3-(2-prop-2-enoyloxyethoxy)anilino]-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate has a molecular weight of 604.62 g/mol, XLogP of 3.72, 19 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis[3-(2-prop-2-enoyloxyethoxy)anilino]-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate is sourced from PubChem (CID 155065581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).