2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[(3Z)-3-ethylidene-5-methyl-4-methyliminocyclohexa-1,5-dien-1-yl]phenol

C25H31N5O — CID 156887646

IUPAC2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[(3Z)-3-ethylidene-5-methyl-4-methyliminocyclohexa-1,5-dien-1-yl]phenol
SMILESC=C/C(=N\N=C(/C)N1CCNCC1)c1ccc(C2=CC(=C/C)/C(=N/C)C(C)=C2)cc1O
InChIInChI=1S/C25H31N5O/c1-6-19-15-21(14-17(3)25(19)26-5)20-8-9-22(24(31)16-20)23(7-2)29-28-18(4)30-12-10-27-11-13-30/h6-9,14-16,27,31H,2,10-13H2,1,3-5H3/b19-6-,26-25+,28-18+,29-23+
InChIKeyYZCCJGMOJURKFS-NGMHQCJZSA-N
MW417.56 g/mol
LogP3.97
Rot. Bonds4

About 2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[(3Z)-3-ethylidene-5-methyl-4-methyliminocyclohexa-1,5-dien-1-yl]phenol

2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[(3Z)-3-ethylidene-5-methyl-4-methyliminocyclohexa-1,5-dien-1-yl]phenol (PubChem CID 156887646) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is 2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[(3Z)-3-ethylidene-5-methyl-4-methyliminocyclohexa-1,5-dien-1-yl]phenol.

Molecular Properties

Compound Name2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[(3Z)-3-ethylidene-5-methyl-4-methyliminocyclohexa-1,5-dien-1-yl]phenol
PubChem CID156887646
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Name2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[(3Z)-3-ethylidene-5-methyl-4-methyliminocyclohexa-1,5-dien-1-yl]phenol
SMILESC=C/C(=N\N=C(/C)N1CCNCC1)c1ccc(C2=CC(=C/C)/C(=N/C)C(C)=C2)cc1O
InChIInChI=1S/C25H31N5O/c1-6-19-15-21(14-17(3)25(19)26-5)20-8-9-22(24(31)16-20)23(7-2)29-28-18(4)30-12-10-27-11-13-30/h6-9,14-16,27,31H,2,10-13H2,1,3-5H3/b19-6-,26-25+,28-18+,29-23+
InChIKeyYZCCJGMOJURKFS-NGMHQCJZSA-N
XLogP3.97
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenol
CID 156887987
2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-(8-ethyl-2-methylimidazo[1,2-a]pyridin-6-yl)phenol
CID 156887697
ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[N-methyl-C-(methyliminomethyl)carbonimidoyl]phenol;propane
CID 156887557
cyclobutane;ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[(Z)-1-methyliminopent-2-en-2-yl]phenol;propane
CID 156887332
2-[(E)-N-[(E)-1-(2,9-diazaspiro[5.5]undecan-9-yl)ethylideneamino]-C-ethenylcarbonimidoyl]-5-(1H-pyrazol-4-yl)phenol
CID 153348753
2-[(E)-N-[(E)-1-(3,3-dimethylpiperazin-1-yl)ethylideneamino]-C-ethenylcarbonimidoyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]phenol
CID 156888013
ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-3-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenol;2-methylpropane;propane
CID 156887857
2-[(E)-C-ethyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-(1H-pyrazol-4-yl)phenol
CID 156887981
(E)-N-[(E)-1-(4,7-diazaspiro[2.5]octan-7-yl)ethylideneamino]-1-[4-(5-fluoro-1H-pyrazol-4-yl)-2-methylphenyl]prop-2-en-1-imine
CID 156887824
1-piperazin-1-ylprop-2-en-1-one;toluene
CID 160562022
5-[(2Z)-1-ethenyl-2-ethylidene-4-pyridinyl]-2-[(2E,4Z)-5-methyl-4-(methyldiazenyl)-6-(2,2,6,6-tetramethylpiperidin-4-yl)hexa-2,4-dien-2-yl]phenol
CID 153382667
1,4-dimethoxybenzene;1-piperazin-1-ylprop-2-en-1-one
CID 174975795

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[(3Z)-3-ethylidene-5-methyl-4-methyliminocyclohexa-1,5-dien-1-yl]phenol?
The IUPAC name of 2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[(3Z)-3-ethylidene-5-methyl-4-methyliminocyclohexa-1,5-dien-1-yl]phenol (CID 156887646) is 2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[(3Z)-3-ethylidene-5-methyl-4-methyliminocyclohexa-1,5-dien-1-yl]phenol.
What is the SMILES notation for 2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[(3Z)-3-ethylidene-5-methyl-4-methyliminocyclohexa-1,5-dien-1-yl]phenol?
The canonical SMILES for 2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[(3Z)-3-ethylidene-5-methyl-4-methyliminocyclohexa-1,5-dien-1-yl]phenol is C=C/C(=N\N=C(/C)N1CCNCC1)c1ccc(C2=CC(=C/C)/C(=N/C)C(C)=C2)cc1O.
What is the InChIKey of 2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[(3Z)-3-ethylidene-5-methyl-4-methyliminocyclohexa-1,5-dien-1-yl]phenol?
The InChIKey is YZCCJGMOJURKFS-NGMHQCJZSA-N. The full InChI is InChI=1S/C25H31N5O/c1-6-19-15-21(14-17(3)25(19)26-5)20-8-9-22(24(31)16-20)23(7-2)29-28-18(4)30-12-10-27-11-13-30/h6-9,14-16,27,31H,2,10-13H2,1,3-5H3/b19-6-,26-25+,28-18+,29-23+.
What are the key properties of 2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[(3Z)-3-ethylidene-5-methyl-4-methyliminocyclohexa-1,5-dien-1-yl]phenol?
2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[(3Z)-3-ethylidene-5-methyl-4-methyliminocyclohexa-1,5-dien-1-yl]phenol has a molecular weight of 417.56 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[(3Z)-3-ethylidene-5-methyl-4-methyliminocyclohexa-1,5-dien-1-yl]phenol is sourced from PubChem (CID 156887646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).