ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[N-methyl-C-(methyliminomethyl)carbonimidoyl]phenol;propane

C29H54N6O — CID 156887557

IUPACethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[N-methyl-C-(methyliminomethyl)carbonimidoyl]phenol;propane
SMILESC=C/C(=N\N=C(/C)N1CCNCC1)c1ccc(C(/C=N/C)=N/C)cc1O.CC.CC.CCC.CCC
InChIInChI=1S/C19H26N6O.2C3H8.2C2H6/c1-5-17(24-23-14(2)25-10-8-22-9-11-25)16-7-6-15(12-19(16)26)18(21-4)13-20-3;2*1-3-2;2*1-2/h5-7,12-13,22,26H,1,8-11H2,2-4H3;2*3H2,1-2H3;2*1-2H3/b20-13+,21-18+,23-14+,24-17+;;;;
InChIKeyWVPWSBAHDLRJKJ-ZONILPCYSA-N
MW502.79 g/mol
LogP6.61
Rot. Bonds5

About ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[N-methyl-C-(methyliminomethyl)carbonimidoyl]phenol;propane

ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[N-methyl-C-(methyliminomethyl)carbonimidoyl]phenol;propane (PubChem CID 156887557) has the molecular formula C29H54N6O and a molecular weight of 502.79 g/mol. Its IUPAC name is ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[N-methyl-C-(methyliminomethyl)carbonimidoyl]phenol;propane.

Molecular Properties

Compound Nameethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[N-methyl-C-(methyliminomethyl)carbonimidoyl]phenol;propane
PubChem CID156887557
Molecular FormulaC29H54N6O
Molecular Weight502.79 g/mol
Exact Mass502.44
IUPAC Nameethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[N-methyl-C-(methyliminomethyl)carbonimidoyl]phenol;propane
SMILESC=C/C(=N\N=C(/C)N1CCNCC1)c1ccc(C(/C=N/C)=N/C)cc1O.CC.CC.CCC.CCC
InChIInChI=1S/C19H26N6O.2C3H8.2C2H6/c1-5-17(24-23-14(2)25-10-8-22-9-11-25)16-7-6-15(12-19(16)26)18(21-4)13-20-3;2*1-3-2;2*1-2/h5-7,12-13,22,26H,1,8-11H2,2-4H3;2*3H2,1-2H3;2*1-2H3/b20-13+,21-18+,23-14+,24-17+;;;;
InChIKeyWVPWSBAHDLRJKJ-ZONILPCYSA-N
XLogP6.61
TPSA84.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.79
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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-(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-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-(8-ethyl-2-methylimidazo[1,2-a]pyridin-6-yl)phenol
CID 156887697
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
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-ethyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-(1H-pyrazol-4-yl)phenol
CID 156887981
N-[(E)-1-[2-hydroxy-4-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]phenyl]prop-2-enylideneamino]-N'-(2,2,6,6-tetramethylpiperidin-4-yl)ethanimidamide
CID 153348828
(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
5-[(3E)-5,6-bis(methylimino)hepta-1,3-dien-3-yl]-2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)phenol;ethane
CID 156887386
1-[4-(piperazine-1-carbonyl)phenyl]ethanone
CID 82510195
2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[(E)-3-fluoro-1-methyliminopent-2-en-2-yl]phenol
CID 156887475

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[N-methyl-C-(methyliminomethyl)carbonimidoyl]phenol;propane?
The IUPAC name of ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[N-methyl-C-(methyliminomethyl)carbonimidoyl]phenol;propane (CID 156887557) is ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[N-methyl-C-(methyliminomethyl)carbonimidoyl]phenol;propane.
What is the SMILES notation for ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[N-methyl-C-(methyliminomethyl)carbonimidoyl]phenol;propane?
The canonical SMILES for ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[N-methyl-C-(methyliminomethyl)carbonimidoyl]phenol;propane is C=C/C(=N\N=C(/C)N1CCNCC1)c1ccc(C(/C=N/C)=N/C)cc1O.CC.CC.CCC.CCC.
What is the InChIKey of ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[N-methyl-C-(methyliminomethyl)carbonimidoyl]phenol;propane?
The InChIKey is WVPWSBAHDLRJKJ-ZONILPCYSA-N. The full InChI is InChI=1S/C19H26N6O.2C3H8.2C2H6/c1-5-17(24-23-14(2)25-10-8-22-9-11-25)16-7-6-15(12-19(16)26)18(21-4)13-20-3;2*1-3-2;2*1-2/h5-7,12-13,22,26H,1,8-11H2,2-4H3;2*3H2,1-2H3;2*1-2H3/b20-13+,21-18+,23-14+,24-17+;;;;.
What are the key properties of ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[N-methyl-C-(methyliminomethyl)carbonimidoyl]phenol;propane?
ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[N-methyl-C-(methyliminomethyl)carbonimidoyl]phenol;propane has a molecular weight of 502.79 g/mol, XLogP of 6.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[N-methyl-C-(methyliminomethyl)carbonimidoyl]phenol;propane is sourced from PubChem (CID 156887557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).