(2E)-2-benzylidene-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-hydroxybutanamide

C18H18N2O4 — CID 136841941

IUPAC(2E)-2-benzylidene-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-hydroxybutanamide
SMILESO=C(N/N=C\c1ccc(O)cc1O)/C(=C/c1ccccc1)CCO
InChIInChI=1S/C18H18N2O4/c21-9-8-14(10-13-4-2-1-3-5-13)18(24)20-19-12-15-6-7-16(22)11-17(15)23/h1-7,10-12,21-23H,8-9H2,(H,20,24)/b14-10+,19-12-
InChIKeyATGSQJIRVOZMHS-TXRGQQFOSA-N
MW326.35 g/mol
LogP2.01
Rot. Bonds6

About (2E)-2-benzylidene-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-hydroxybutanamide

(2E)-2-benzylidene-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-hydroxybutanamide (PubChem CID 136841941) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is (2E)-2-benzylidene-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-hydroxybutanamide.

Molecular Properties

Compound Name(2E)-2-benzylidene-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-hydroxybutanamide
PubChem CID136841941
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name(2E)-2-benzylidene-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-hydroxybutanamide
SMILESO=C(N/N=C\c1ccc(O)cc1O)/C(=C/c1ccccc1)CCO
InChIInChI=1S/C18H18N2O4/c21-9-8-14(10-13-4-2-1-3-5-13)18(24)20-19-12-15-6-7-16(22)11-17(15)23/h1-7,10-12,21-23H,8-9H2,(H,20,24)/b14-10+,19-12-
InChIKeyATGSQJIRVOZMHS-TXRGQQFOSA-N
XLogP2.01
TPSA102.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]oxamide
CID 135576680
N,N'-bis[(2,4-dihydroxyphenyl)methylideneamino]octanediamide
CID 4632012
N,N'-bis[(2,4-dihydroxyphenyl)methylideneamino]dodecanediamide
CID 3615111
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N'-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]butanediamide
CID 135458919
N,N'-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]propanediamide
CID 135648812
2-benzylidene-N,N'-bis[(E)-(2-hydroxyphenyl)methylideneamino]propanediamide
CID 171981258
1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-phenylurea
CID 135490420
N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 136732643
N-[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 135644980
N-[(2,4-dihydroxyphenyl)methylideneamino]-2-methylbut-2-enamide
CID 4531910
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-hydrazinyl-4-oxobutanamide
CID 135777435
N'-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N-(4-fluorophenyl)oxamide
CID 135684849

Frequently Asked Questions

What is the IUPAC name of (2E)-2-benzylidene-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-hydroxybutanamide?
The IUPAC name of (2E)-2-benzylidene-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-hydroxybutanamide (CID 136841941) is (2E)-2-benzylidene-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-hydroxybutanamide.
What is the SMILES notation for (2E)-2-benzylidene-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-hydroxybutanamide?
The canonical SMILES for (2E)-2-benzylidene-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-hydroxybutanamide is O=C(N/N=C\c1ccc(O)cc1O)/C(=C/c1ccccc1)CCO.
What is the InChIKey of (2E)-2-benzylidene-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-hydroxybutanamide?
The InChIKey is ATGSQJIRVOZMHS-TXRGQQFOSA-N. The full InChI is InChI=1S/C18H18N2O4/c21-9-8-14(10-13-4-2-1-3-5-13)18(24)20-19-12-15-6-7-16(22)11-17(15)23/h1-7,10-12,21-23H,8-9H2,(H,20,24)/b14-10+,19-12-.
What are the key properties of (2E)-2-benzylidene-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-hydroxybutanamide?
(2E)-2-benzylidene-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-hydroxybutanamide has a molecular weight of 326.35 g/mol, XLogP of 2.01, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-benzylidene-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-hydroxybutanamide is sourced from PubChem (CID 136841941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).