N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-phenylbutanamide

C17H18N2O3 — CID 135472383

IUPACN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-phenylbutanamide
SMILESO=C(CCCc1ccccc1)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C17H18N2O3/c20-15-10-9-14(16(21)11-15)12-18-19-17(22)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12,20-21H,4,7-8H2,(H,19,22)/b18-12+
InChIKeyKGIPATPRMUMGGR-LDADJPATSA-N
MW298.34 g/mol
LogP2.57
Rot. Bonds6

About N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-phenylbutanamide

N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-phenylbutanamide (PubChem CID 135472383) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-phenylbutanamide
PubChem CID135472383
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC NameN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-phenylbutanamide
SMILESO=C(CCCc1ccccc1)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C17H18N2O3/c20-15-10-9-14(16(21)11-15)12-18-19-17(22)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12,20-21H,4,7-8H2,(H,19,22)/b18-12+
InChIKeyKGIPATPRMUMGGR-LDADJPATSA-N
XLogP2.57
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-phenylbutanamide?
The IUPAC name of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-phenylbutanamide (CID 135472383) is N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-phenylbutanamide.
What is the SMILES notation for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-phenylbutanamide?
The canonical SMILES for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-phenylbutanamide is O=C(CCCc1ccccc1)N/N=C/c1ccc(O)cc1O.
What is the InChIKey of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-phenylbutanamide?
The InChIKey is KGIPATPRMUMGGR-LDADJPATSA-N. The full InChI is InChI=1S/C17H18N2O3/c20-15-10-9-14(16(21)11-15)12-18-19-17(22)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12,20-21H,4,7-8H2,(H,19,22)/b18-12+.
What are the key properties of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-phenylbutanamide?
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-phenylbutanamide has a molecular weight of 298.34 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-phenylbutanamide is sourced from PubChem (CID 135472383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).