3-(4-phenylpiperazin-1-yl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide

C20H24N4O4 — CID 135460457

IUPAC3-(4-phenylpiperazin-1-yl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide
SMILESO=C(CCN1CCN(c2ccccc2)CC1)N/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C20H24N4O4/c25-17-7-6-15(19(27)20(17)28)14-21-22-18(26)8-9-23-10-12-24(13-11-23)16-4-2-1-3-5-16/h1-7,14,25,27-28H,8-13H2,(H,22,26)/b21-14+
InChIKeyPZQXQAZDYXIOEM-KGENOOAVSA-N
MW384.44 g/mol
LogP1.47
Rot. Bonds6

About 3-(4-phenylpiperazin-1-yl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide

3-(4-phenylpiperazin-1-yl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide (PubChem CID 135460457) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is 3-(4-phenylpiperazin-1-yl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(4-phenylpiperazin-1-yl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide
PubChem CID135460457
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name3-(4-phenylpiperazin-1-yl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide
SMILESO=C(CCN1CCN(c2ccccc2)CC1)N/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C20H24N4O4/c25-17-7-6-15(19(27)20(17)28)14-21-22-18(26)8-9-23-10-12-24(13-11-23)16-4-2-1-3-5-16/h1-7,14,25,27-28H,8-13H2,(H,22,26)/b21-14+
InChIKeyPZQXQAZDYXIOEM-KGENOOAVSA-N
XLogP1.47
TPSA108.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-phenylpiperazin-1-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 5435005
3-(4-phenylpiperazin-1-yl)-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]propanamide
CID 9621205
2-(3,4-dihydro-2H-quinolin-1-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135517103
N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
CID 135520042
(4E)-4-[(2-benzyl-2-phenylhydrazinyl)methylidene]-2,3-dihydroxycyclohexa-2,5-dien-1-one
CID 135520040
4-[[(4-Phenyl-1-piperazinyl)imino]methyl]-1,3-benzenediol
CID 135635815
2-anilino-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135765525
(4E)-4-[(2,2-diphenylhydrazinyl)methylidene]-2,3-dihydroxycyclohexa-2,5-dien-1-one
CID 135676161
Hydrazinyloxacetamide (Scaffold IV)
CID 136882202
1-phenyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]urea
CID 136224144
N-[(2,3-dihydroxyphenyl)methylideneamino]-2-(3-fluoroanilino)propanamide
CID 175426843
N'-[(E)-(2,4-dihydroxyphenyl)methylidene]-2-[(4-methylphenyl)amino]acetohydrazide (non-preferred name)
CID 135479351

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylpiperazin-1-yl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-(4-phenylpiperazin-1-yl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide (CID 135460457) is 3-(4-phenylpiperazin-1-yl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(4-phenylpiperazin-1-yl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(4-phenylpiperazin-1-yl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide is O=C(CCN1CCN(c2ccccc2)CC1)N/N=C/c1ccc(O)c(O)c1O.
What is the InChIKey of 3-(4-phenylpiperazin-1-yl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide?
The InChIKey is PZQXQAZDYXIOEM-KGENOOAVSA-N. The full InChI is InChI=1S/C20H24N4O4/c25-17-7-6-15(19(27)20(17)28)14-21-22-18(26)8-9-23-10-12-24(13-11-23)16-4-2-1-3-5-16/h1-7,14,25,27-28H,8-13H2,(H,22,26)/b21-14+.
What are the key properties of 3-(4-phenylpiperazin-1-yl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide?
3-(4-phenylpiperazin-1-yl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide has a molecular weight of 384.44 g/mol, XLogP of 1.47, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylpiperazin-1-yl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 135460457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).