6-[N-methyl-4-[[3-methyl-4-(2-pyrazin-2-ylethynyl)phenyl]diazenyl]anilino]hexyl 2-methylprop-2-enoate

C30H33N5O2 — CID 156900222

IUPAC6-[N-methyl-4-[[3-methyl-4-(2-pyrazin-2-ylethynyl)phenyl]diazenyl]anilino]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCN(C)c1ccc(/N=N/c2ccc(C#Cc3cnccn3)c(C)c2)cc1
InChIInChI=1S/C30H33N5O2/c1-23(2)30(36)37-20-8-6-5-7-19-35(4)29-15-13-26(14-16-29)33-34-27-11-9-25(24(3)21-27)10-12-28-22-31-17-18-32-28/h9,11,13-18,21-22H,1,5-8,19-20H2,2-4H3/b34-33+
InChIKeyVRKZSIVXRMXABH-JEIPZWNWSA-N
MW495.63 g/mol
LogP6.72
Rot. Bonds11

About 6-[N-methyl-4-[[3-methyl-4-(2-pyrazin-2-ylethynyl)phenyl]diazenyl]anilino]hexyl 2-methylprop-2-enoate

6-[N-methyl-4-[[3-methyl-4-(2-pyrazin-2-ylethynyl)phenyl]diazenyl]anilino]hexyl 2-methylprop-2-enoate (PubChem CID 156900222) has the molecular formula C30H33N5O2 and a molecular weight of 495.63 g/mol. Its IUPAC name is 6-[N-methyl-4-[[3-methyl-4-(2-pyrazin-2-ylethynyl)phenyl]diazenyl]anilino]hexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name6-[N-methyl-4-[[3-methyl-4-(2-pyrazin-2-ylethynyl)phenyl]diazenyl]anilino]hexyl 2-methylprop-2-enoate
PubChem CID156900222
Molecular FormulaC30H33N5O2
Molecular Weight495.63 g/mol
Exact Mass495.26
IUPAC Name6-[N-methyl-4-[[3-methyl-4-(2-pyrazin-2-ylethynyl)phenyl]diazenyl]anilino]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCN(C)c1ccc(/N=N/c2ccc(C#Cc3cnccn3)c(C)c2)cc1
InChIInChI=1S/C30H33N5O2/c1-23(2)30(36)37-20-8-6-5-7-19-35(4)29-15-13-26(14-16-29)33-34-27-11-9-25(24(3)21-27)10-12-28-22-31-17-18-32-28/h9,11,13-18,21-22H,1,5-8,19-20H2,2-4H3/b34-33+
InChIKeyVRKZSIVXRMXABH-JEIPZWNWSA-N
XLogP6.72
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.63
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[N-methyl-4-(pyridin-4-yldiazenyl)anilino]ethyl 2-methylprop-2-enoate
CID 101258494
6-(N-methylanilino)hexyl 2-methylprop-2-enoate
CID 11780765
3-[4-(dimethylamino)-N-methylanilino]propyl 2-methylprop-2-enoate
CID 102277470
6-[N-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-enoate
CID 19836361
6-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101054704
6-[4-[(4-pentoxyphenyl)diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101248287
5-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 101466134
3-(2-methylprop-2-enoyloxy)propyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate
CID 100943241
6-[4-[(4-methoxyphenyl)diazenyl]-N-methylanilino]hexyl prop-2-enoate
CID 122396609
6-[4-[[4-(3-cyano-4-dodecoxyphenyl)phenyl]diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 102449853
9-[[6-[[2-methyl-4-[[4-[methyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-3-pyridinyl]oxy]nonyl propanoate
CID 156628746
2-[2-cyano-4-[(4-cyanophenyl)diazenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 22218978

Frequently Asked Questions

What is the IUPAC name of 6-[N-methyl-4-[[3-methyl-4-(2-pyrazin-2-ylethynyl)phenyl]diazenyl]anilino]hexyl 2-methylprop-2-enoate?
The IUPAC name of 6-[N-methyl-4-[[3-methyl-4-(2-pyrazin-2-ylethynyl)phenyl]diazenyl]anilino]hexyl 2-methylprop-2-enoate (CID 156900222) is 6-[N-methyl-4-[[3-methyl-4-(2-pyrazin-2-ylethynyl)phenyl]diazenyl]anilino]hexyl 2-methylprop-2-enoate.
What is the SMILES notation for 6-[N-methyl-4-[[3-methyl-4-(2-pyrazin-2-ylethynyl)phenyl]diazenyl]anilino]hexyl 2-methylprop-2-enoate?
The canonical SMILES for 6-[N-methyl-4-[[3-methyl-4-(2-pyrazin-2-ylethynyl)phenyl]diazenyl]anilino]hexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCN(C)c1ccc(/N=N/c2ccc(C#Cc3cnccn3)c(C)c2)cc1.
What is the InChIKey of 6-[N-methyl-4-[[3-methyl-4-(2-pyrazin-2-ylethynyl)phenyl]diazenyl]anilino]hexyl 2-methylprop-2-enoate?
The InChIKey is VRKZSIVXRMXABH-JEIPZWNWSA-N. The full InChI is InChI=1S/C30H33N5O2/c1-23(2)30(36)37-20-8-6-5-7-19-35(4)29-15-13-26(14-16-29)33-34-27-11-9-25(24(3)21-27)10-12-28-22-31-17-18-32-28/h9,11,13-18,21-22H,1,5-8,19-20H2,2-4H3/b34-33+.
What are the key properties of 6-[N-methyl-4-[[3-methyl-4-(2-pyrazin-2-ylethynyl)phenyl]diazenyl]anilino]hexyl 2-methylprop-2-enoate?
6-[N-methyl-4-[[3-methyl-4-(2-pyrazin-2-ylethynyl)phenyl]diazenyl]anilino]hexyl 2-methylprop-2-enoate has a molecular weight of 495.63 g/mol, XLogP of 6.72, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[N-methyl-4-[[3-methyl-4-(2-pyrazin-2-ylethynyl)phenyl]diazenyl]anilino]hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 156900222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).