2-[methyl-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]diazenyl]amino]ethyl 2-methylprop-2-enoate

C18H23N3O4 — CID 171590773

IUPAC2-[methyl-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]diazenyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(C)/N=N/c1ccc(COC(=O)C(=C)C)cc1
InChIInChI=1S/C18H23N3O4/c1-13(2)17(22)24-11-10-21(5)20-19-16-8-6-15(7-9-16)12-25-18(23)14(3)4/h6-9H,1,3,10-12H2,2,4-5H3/b20-19+
InChIKeyDQZPCDMSCXDFJG-FMQUCBEESA-N
MW345.40 g/mol
LogP3.36
Rot. Bonds9

About 2-[methyl-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]diazenyl]amino]ethyl 2-methylprop-2-enoate

2-[methyl-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]diazenyl]amino]ethyl 2-methylprop-2-enoate (PubChem CID 171590773) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[methyl-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]diazenyl]amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[methyl-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]diazenyl]amino]ethyl 2-methylprop-2-enoate
PubChem CID171590773
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name2-[methyl-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]diazenyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(C)/N=N/c1ccc(COC(=O)C(=C)C)cc1
InChIInChI=1S/C18H23N3O4/c1-13(2)17(22)24-11-10-21(5)20-19-16-8-6-15(7-9-16)12-25-18(23)14(3)4/h6-9H,1,3,10-12H2,2,4-5H3/b20-19+
InChIKeyDQZPCDMSCXDFJG-FMQUCBEESA-N
XLogP3.36
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[(4-methoxyphenyl)diazenyl]-methylamino]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 102415986
2-[N-methyl-4-(pyridin-4-yldiazenyl)anilino]ethyl 2-methylprop-2-enoate
CID 101258494
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019
[4-(2-hydroxyethyl)phenyl]methyl 2-methylprop-2-enoate
CID 139641232
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
(4-ethenylphenyl)methyl 2-methylprop-2-enoate
CID 14794067
[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]sulfonylphenyl]methyl 2-methylprop-2-enoate
CID 156621377
[6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl]methyl 2-methylprop-2-enoate
CID 14047796
[4-(4-bromophenyl)phenyl]methyl 2-methylprop-2-enoate
CID 140797428
(4-methoxyphenyl)methanol;2-O-[(4-methoxyphenyl)methyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] oxalate
CID 67777483
benzyl 2-methylprop-2-enoate;butane
CID 174907722
[7-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl]methyl 2-methylprop-2-enoate
CID 139921074

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]diazenyl]amino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[methyl-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]diazenyl]amino]ethyl 2-methylprop-2-enoate (CID 171590773) is 2-[methyl-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]diazenyl]amino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[methyl-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]diazenyl]amino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[methyl-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]diazenyl]amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCN(C)/N=N/c1ccc(COC(=O)C(=C)C)cc1.
What is the InChIKey of 2-[methyl-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]diazenyl]amino]ethyl 2-methylprop-2-enoate?
The InChIKey is DQZPCDMSCXDFJG-FMQUCBEESA-N. The full InChI is InChI=1S/C18H23N3O4/c1-13(2)17(22)24-11-10-21(5)20-19-16-8-6-15(7-9-16)12-25-18(23)14(3)4/h6-9H,1,3,10-12H2,2,4-5H3/b20-19+.
What are the key properties of 2-[methyl-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]diazenyl]amino]ethyl 2-methylprop-2-enoate?
2-[methyl-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]diazenyl]amino]ethyl 2-methylprop-2-enoate has a molecular weight of 345.40 g/mol, XLogP of 3.36, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]diazenyl]amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 171590773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).