2-[(E)-N-[(E)-1-(3,3-dimethylpiperazin-1-yl)ethylideneamino]-C-ethenylcarbonimidoyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]phenol

C22H31N5O — CID 156888013

IUPAC2-[(E)-N-[(E)-1-(3,3-dimethylpiperazin-1-yl)ethylideneamino]-C-ethenylcarbonimidoyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]phenol
SMILESC=C/C(=N\N=C(/C)N1CCNC(C)(C)C1)c1ccc(C(=C/C)/C=N/C)cc1O
InChIInChI=1S/C22H31N5O/c1-7-17(14-23-6)18-9-10-19(21(28)13-18)20(8-2)26-25-16(3)27-12-11-24-22(4,5)15-27/h7-10,13-14,24,28H,2,11-12,15H2,1,3-6H3/b17-7+,23-14+,25-16+,26-20+
InChIKeyGVDPRPUWIMYXSK-BLGCQDQQSA-N
MW381.52 g/mol
LogP3.49
Rot. Bonds5

About 2-[(E)-N-[(E)-1-(3,3-dimethylpiperazin-1-yl)ethylideneamino]-C-ethenylcarbonimidoyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]phenol

2-[(E)-N-[(E)-1-(3,3-dimethylpiperazin-1-yl)ethylideneamino]-C-ethenylcarbonimidoyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]phenol (PubChem CID 156888013) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 2-[(E)-N-[(E)-1-(3,3-dimethylpiperazin-1-yl)ethylideneamino]-C-ethenylcarbonimidoyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]phenol.

Molecular Properties

Compound Name2-[(E)-N-[(E)-1-(3,3-dimethylpiperazin-1-yl)ethylideneamino]-C-ethenylcarbonimidoyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]phenol
PubChem CID156888013
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name2-[(E)-N-[(E)-1-(3,3-dimethylpiperazin-1-yl)ethylideneamino]-C-ethenylcarbonimidoyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]phenol
SMILESC=C/C(=N\N=C(/C)N1CCNC(C)(C)C1)c1ccc(C(=C/C)/C=N/C)cc1O
InChIInChI=1S/C22H31N5O/c1-7-17(14-23-6)18-9-10-19(21(28)13-18)20(8-2)26-25-16(3)27-12-11-24-22(4,5)15-27/h7-10,13-14,24,28H,2,11-12,15H2,1,3-6H3/b17-7+,23-14+,25-16+,26-20+
InChIKeyGVDPRPUWIMYXSK-BLGCQDQQSA-N
XLogP3.49
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.49
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

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
ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[N-methyl-C-(methyliminomethyl)carbonimidoyl]phenol;propane
CID 156887557
(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
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)-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
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
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
(3,3-dimethylpiperazin-1-yl)-(4-methylphenyl)methanone
CID 79015249
(2,6-dihydroxyphenyl)-(3,3-dimethylpiperazin-1-yl)methanone
CID 107688424
(3,4-dichlorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone
CID 79015493
(3,3-dimethylpiperazin-1-yl)-(3-hydroxy-2-pyridinyl)methanone
CID 167812164

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N-[(E)-1-(3,3-dimethylpiperazin-1-yl)ethylideneamino]-C-ethenylcarbonimidoyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]phenol?
The IUPAC name of 2-[(E)-N-[(E)-1-(3,3-dimethylpiperazin-1-yl)ethylideneamino]-C-ethenylcarbonimidoyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]phenol (CID 156888013) is 2-[(E)-N-[(E)-1-(3,3-dimethylpiperazin-1-yl)ethylideneamino]-C-ethenylcarbonimidoyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]phenol.
What is the SMILES notation for 2-[(E)-N-[(E)-1-(3,3-dimethylpiperazin-1-yl)ethylideneamino]-C-ethenylcarbonimidoyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]phenol?
The canonical SMILES for 2-[(E)-N-[(E)-1-(3,3-dimethylpiperazin-1-yl)ethylideneamino]-C-ethenylcarbonimidoyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]phenol is C=C/C(=N\N=C(/C)N1CCNC(C)(C)C1)c1ccc(C(=C/C)/C=N/C)cc1O.
What is the InChIKey of 2-[(E)-N-[(E)-1-(3,3-dimethylpiperazin-1-yl)ethylideneamino]-C-ethenylcarbonimidoyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]phenol?
The InChIKey is GVDPRPUWIMYXSK-BLGCQDQQSA-N. The full InChI is InChI=1S/C22H31N5O/c1-7-17(14-23-6)18-9-10-19(21(28)13-18)20(8-2)26-25-16(3)27-12-11-24-22(4,5)15-27/h7-10,13-14,24,28H,2,11-12,15H2,1,3-6H3/b17-7+,23-14+,25-16+,26-20+.
What are the key properties of 2-[(E)-N-[(E)-1-(3,3-dimethylpiperazin-1-yl)ethylideneamino]-C-ethenylcarbonimidoyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]phenol?
2-[(E)-N-[(E)-1-(3,3-dimethylpiperazin-1-yl)ethylideneamino]-C-ethenylcarbonimidoyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]phenol has a molecular weight of 381.52 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-[(E)-1-(3,3-dimethylpiperazin-1-yl)ethylideneamino]-C-ethenylcarbonimidoyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]phenol is sourced from PubChem (CID 156888013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).