(E)-2-[4-(4-formylphenyl)piperazin-1-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide

C21H23N5O2 — CID 155740776

IUPAC(E)-2-[4-(4-formylphenyl)piperazin-1-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide
SMILES[H]/N=C(N)/C(=C\C(=N\[H])c1ccccc1O)N1CCN(c2ccc(C=O)cc2)CC1
InChIInChI=1S/C21H23N5O2/c22-18(17-3-1-2-4-20(17)28)13-19(21(23)24)26-11-9-25(10-12-26)16-7-5-15(14-27)6-8-16/h1-8,13-14,22,28H,9-12H2,(H3,23,24)/b19-13+,22-18-
InChIKeyURKLSQDZJQVGBG-XSRHVAFNSA-N
MW377.45 g/mol
LogP2.21
Rot. Bonds6

About (E)-2-[4-(4-formylphenyl)piperazin-1-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide

(E)-2-[4-(4-formylphenyl)piperazin-1-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide (PubChem CID 155740776) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is (E)-2-[4-(4-formylphenyl)piperazin-1-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide.

Molecular Properties

Compound Name(E)-2-[4-(4-formylphenyl)piperazin-1-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide
PubChem CID155740776
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name(E)-2-[4-(4-formylphenyl)piperazin-1-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide
SMILES[H]/N=C(N)/C(=C\C(=N\[H])c1ccccc1O)N1CCN(c2ccc(C=O)cc2)CC1
InChIInChI=1S/C21H23N5O2/c22-18(17-3-1-2-4-20(17)28)13-19(21(23)24)26-11-9-25(10-12-26)16-7-5-15(14-27)6-8-16/h1-8,13-14,22,28H,9-12H2,(H3,23,24)/b19-13+,22-18-
InChIKeyURKLSQDZJQVGBG-XSRHVAFNSA-N
XLogP2.21
TPSA117.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethane;(E)-4-(2-hydroxyphenyl)-4-imino-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]but-2-enimidamide
CID 171638911
(E)-4-(2-hydroxyphenyl)-4-imino-2-[4-[2-[3-(propylamino)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]but-2-enimidamide
CID 170628376
(Z)-4-(2-hydroxyphenyl)-4-imino-N'-methyl-2-[4-(4-oxopiperidin-1-yl)phenyl]but-2-enimidamide
CID 177003155
(Z)-4-(2-hydroxyphenyl)-4-imino-2-[4-[4-[4-[4-(2-oxooxolan-3-yl)phenyl]piperidin-1-yl]piperidin-1-yl]phenyl]but-2-enimidamide
CID 177002913
4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]benzaldehyde
CID 155390949
2-[4-[3-[4-[4-[(Z)-1-amino-4-(2-hydroxyphenyl)-1,4-diiminobut-2-en-2-yl]phenyl]piperidin-1-yl]azetidin-1-yl]phenoxy]-N-methyl-5-oxopentanamide
CID 177002991
4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzaldehyde
CID 53426536
4-[4-(4-fluorophenyl)piperazin-1-yl]benzaldehyde
CID 28603665
4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzaldehyde
CID 2215551
bis(4-(4-methoxyphenyl)piperazine-1-carboximidamide);sulfuric acid
CID 71755493
2-(4-formylphenyl)benzenecarboximidamide
CID 89125419
4-[4-[3-(dimethylamino)phenyl]piperazin-1-yl]benzaldehyde
CID 87257695

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-(4-formylphenyl)piperazin-1-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide?
The IUPAC name of (E)-2-[4-(4-formylphenyl)piperazin-1-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide (CID 155740776) is (E)-2-[4-(4-formylphenyl)piperazin-1-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide.
What is the SMILES notation for (E)-2-[4-(4-formylphenyl)piperazin-1-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide?
The canonical SMILES for (E)-2-[4-(4-formylphenyl)piperazin-1-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide is [H]/N=C(N)/C(=C\C(=N\[H])c1ccccc1O)N1CCN(c2ccc(C=O)cc2)CC1.
What is the InChIKey of (E)-2-[4-(4-formylphenyl)piperazin-1-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide?
The InChIKey is URKLSQDZJQVGBG-XSRHVAFNSA-N. The full InChI is InChI=1S/C21H23N5O2/c22-18(17-3-1-2-4-20(17)28)13-19(21(23)24)26-11-9-25(10-12-26)16-7-5-15(14-27)6-8-16/h1-8,13-14,22,28H,9-12H2,(H3,23,24)/b19-13+,22-18-.
What are the key properties of (E)-2-[4-(4-formylphenyl)piperazin-1-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide?
(E)-2-[4-(4-formylphenyl)piperazin-1-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide has a molecular weight of 377.45 g/mol, XLogP of 2.21, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-(4-formylphenyl)piperazin-1-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide is sourced from PubChem (CID 155740776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).