5-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pentanamide

C18H20N2O4 — CID 137304401

IUPAC5-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pentanamide
SMILESO=C(CCCCc1ccccc1)N/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C18H20N2O4/c21-15-11-10-14(17(23)18(15)24)12-19-20-16(22)9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,10-12,21,23-24H,4-5,8-9H2,(H,20,22)/b19-12+
InChIKeyGZBASFGWINTOTQ-XDHOZWIPSA-N
MW328.37 g/mol
LogP2.67
Rot. Bonds7

About 5-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pentanamide

5-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pentanamide (PubChem CID 137304401) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 5-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pentanamide.

Molecular Properties

Compound Name5-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pentanamide
PubChem CID137304401
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name5-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pentanamide
SMILESO=C(CCCCc1ccccc1)N/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C18H20N2O4/c21-15-11-10-14(17(23)18(15)24)12-19-20-16(22)9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,10-12,21,23-24H,4-5,8-9H2,(H,20,22)/b19-12+
InChIKeyGZBASFGWINTOTQ-XDHOZWIPSA-N
XLogP2.67
TPSA102.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.67
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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pentanamide?
The IUPAC name of 5-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pentanamide (CID 137304401) is 5-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pentanamide.
What is the SMILES notation for 5-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pentanamide?
The canonical SMILES for 5-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pentanamide is O=C(CCCCc1ccccc1)N/N=C/c1ccc(O)c(O)c1O.
What is the InChIKey of 5-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pentanamide?
The InChIKey is GZBASFGWINTOTQ-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H20N2O4/c21-15-11-10-14(17(23)18(15)24)12-19-20-16(22)9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,10-12,21,23-24H,4-5,8-9H2,(H,20,22)/b19-12+.
What are the key properties of 5-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pentanamide?
5-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pentanamide has a molecular weight of 328.37 g/mol, XLogP of 2.67, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pentanamide is sourced from PubChem (CID 137304401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).