cyclobutane;ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[(Z)-1-methyliminopent-2-en-2-yl]phenol;propane

C30H51N5O — CID 156887332

IUPACcyclobutane;ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[(Z)-1-methyliminopent-2-en-2-yl]phenol;propane
SMILESC1CCC1.C=C/C(=N\N=C(/C)N1CCNCC1)c1ccc(C(=C/CC)/C=N/C)cc1O.CC.CCC
InChIInChI=1S/C21H29N5O.C4H8.C3H8.C2H6/c1-5-7-18(15-22-4)17-8-9-19(21(27)14-17)20(6-2)25-24-16(3)26-12-10-23-11-13-26;1-2-4-3-1;1-3-2;1-2/h6-9,14-15,23,27H,2,5,10-13H2,1,3-4H3;1-4H2;3H2,1-2H3;1-2H3/b18-7+,22-15+,24-16+,25-20+;;;
InChIKeyOUZYGODSDDRIFG-XLTQDDNQSA-N
MW497.77 g/mol
LogP7.10
Rot. Bonds6

About cyclobutane;ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[(Z)-1-methyliminopent-2-en-2-yl]phenol;propane

cyclobutane;ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[(Z)-1-methyliminopent-2-en-2-yl]phenol;propane (PubChem CID 156887332) has the molecular formula C30H51N5O and a molecular weight of 497.77 g/mol. Its IUPAC name is cyclobutane;ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[(Z)-1-methyliminopent-2-en-2-yl]phenol;propane.

Molecular Properties

Compound Namecyclobutane;ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[(Z)-1-methyliminopent-2-en-2-yl]phenol;propane
PubChem CID156887332
Molecular FormulaC30H51N5O
Molecular Weight497.77 g/mol
Exact Mass497.41
IUPAC Namecyclobutane;ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[(Z)-1-methyliminopent-2-en-2-yl]phenol;propane
SMILESC1CCC1.C=C/C(=N\N=C(/C)N1CCNCC1)c1ccc(C(=C/CC)/C=N/C)cc1O.CC.CCC
InChIInChI=1S/C21H29N5O.C4H8.C3H8.C2H6/c1-5-7-18(15-22-4)17-8-9-19(21(27)14-17)20(6-2)25-24-16(3)26-12-10-23-11-13-26;1-2-4-3-1;1-3-2;1-2/h6-9,14-15,23,27H,2,5,10-13H2,1,3-4H3;1-4H2;3H2,1-2H3;1-2H3/b18-7+,22-15+,24-16+,25-20+;;;
InChIKeyOUZYGODSDDRIFG-XLTQDDNQSA-N
XLogP7.10
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.77
LogP ≤ 57.10
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

ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[N-methyl-C-(methyliminomethyl)carbonimidoyl]phenol;propane
CID 156887557
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-(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
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
(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
(2Z)-2-[4-[(3E)-4,6-dimethylhepta-1,3-dien-3-yl]-3-methylphenyl]-N-methylpenta-2,4-dien-1-imine
CID 155583111
2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[(E)-3-fluoro-1-methyliminopent-2-en-2-yl]phenol
CID 156887475
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
(Z)-N-methyl-2-[(3E)-4-[1-[3-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethylideneamino]penta-1,3-dien-3-yl]pent-2-en-1-imine
CID 145087043

Frequently Asked Questions

What is the IUPAC name of cyclobutane;ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[(Z)-1-methyliminopent-2-en-2-yl]phenol;propane?
The IUPAC name of 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) is cyclobutane;ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[(Z)-1-methyliminopent-2-en-2-yl]phenol;propane.
What is the SMILES notation for cyclobutane;ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[(Z)-1-methyliminopent-2-en-2-yl]phenol;propane?
The canonical SMILES for cyclobutane;ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[(Z)-1-methyliminopent-2-en-2-yl]phenol;propane is C1CCC1.C=C/C(=N\N=C(/C)N1CCNCC1)c1ccc(C(=C/CC)/C=N/C)cc1O.CC.CCC.
What is the InChIKey of cyclobutane;ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[(Z)-1-methyliminopent-2-en-2-yl]phenol;propane?
The InChIKey is OUZYGODSDDRIFG-XLTQDDNQSA-N. The full InChI is InChI=1S/C21H29N5O.C4H8.C3H8.C2H6/c1-5-7-18(15-22-4)17-8-9-19(21(27)14-17)20(6-2)25-24-16(3)26-12-10-23-11-13-26;1-2-4-3-1;1-3-2;1-2/h6-9,14-15,23,27H,2,5,10-13H2,1,3-4H3;1-4H2;3H2,1-2H3;1-2H3/b18-7+,22-15+,24-16+,25-20+;;;.
What are the key properties of cyclobutane;ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[(Z)-1-methyliminopent-2-en-2-yl]phenol;propane?
cyclobutane;ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[(Z)-1-methyliminopent-2-en-2-yl]phenol;propane has a molecular weight of 497.77 g/mol, XLogP of 7.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutane;ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[(Z)-1-methyliminopent-2-en-2-yl]phenol;propane is sourced from PubChem (CID 156887332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).