2-[(3,4-dihydroxyphenyl)methylidene]-N,N'-bis(2-phenylethyl)propanediamide

C26H26N2O4 — CID 2377632

IUPAC2-[(3,4-dihydroxyphenyl)methylidene]-N,N'-bis(2-phenylethyl)propanediamide
SMILESO=C(NCCc1ccccc1)C(=Cc1ccc(O)c(O)c1)C(=O)NCCc1ccccc1
InChIInChI=1S/C26H26N2O4/c29-23-12-11-21(18-24(23)30)17-22(25(31)27-15-13-19-7-3-1-4-8-19)26(32)28-16-14-20-9-5-2-6-10-20/h1-12,17-18,29-30H,13-16H2,(H,27,31)(H,28,32)
InChIKeyPMOMCRXHLMXDIY-UHFFFAOYSA-N
MW430.50 g/mol
LogP3.20
Rot. Bonds9

About 2-[(3,4-dihydroxyphenyl)methylidene]-N,N'-bis(2-phenylethyl)propanediamide

2-[(3,4-dihydroxyphenyl)methylidene]-N,N'-bis(2-phenylethyl)propanediamide (PubChem CID 2377632) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 2-[(3,4-dihydroxyphenyl)methylidene]-N,N'-bis(2-phenylethyl)propanediamide.

Molecular Properties

Compound Name2-[(3,4-dihydroxyphenyl)methylidene]-N,N'-bis(2-phenylethyl)propanediamide
PubChem CID2377632
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name2-[(3,4-dihydroxyphenyl)methylidene]-N,N'-bis(2-phenylethyl)propanediamide
SMILESO=C(NCCc1ccccc1)C(=Cc1ccc(O)c(O)c1)C(=O)NCCc1ccccc1
InChIInChI=1S/C26H26N2O4/c29-23-12-11-21(18-24(23)30)17-22(25(31)27-15-13-19-7-3-1-4-8-19)26(32)28-16-14-20-9-5-2-6-10-20/h1-12,17-18,29-30H,13-16H2,(H,27,31)(H,28,32)
InChIKeyPMOMCRXHLMXDIY-UHFFFAOYSA-N
XLogP3.20
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2,3-diphenyl-N-(2-phenylethyl)prop-2-enamide
CID 2897013
N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 4142764
2-[(3,4-dichlorophenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide
CID 86586027
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]pentanamide
CID 54582857
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-N-[4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]hexanamide
CID 169425989
(2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)penta-2,4-dienamide
CID 11595687
(Z)-2-cyano-3-(3,4-dichlorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183864
(Z)-2-cyano-N-[2-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 177457792
(E)-2-hydroxy-3-[4-(N-phenylanilino)phenyl]-N-(2-phenylethyl)prop-2-enamide
CID 70997718
(Z)-2-hydroxy-3-[4-(N-phenylanilino)phenyl]-N-(2-phenylethyl)prop-2-enamide
CID 126604873
4-formyl-N-(2-phenylethyl)benzamide
CID 12773386
(E)-1-(3,4-dihydroxyphenyl)-6-phenylhex-1-en-3-one
CID 14407195

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dihydroxyphenyl)methylidene]-N,N'-bis(2-phenylethyl)propanediamide?
The IUPAC name of 2-[(3,4-dihydroxyphenyl)methylidene]-N,N'-bis(2-phenylethyl)propanediamide (CID 2377632) is 2-[(3,4-dihydroxyphenyl)methylidene]-N,N'-bis(2-phenylethyl)propanediamide.
What is the SMILES notation for 2-[(3,4-dihydroxyphenyl)methylidene]-N,N'-bis(2-phenylethyl)propanediamide?
The canonical SMILES for 2-[(3,4-dihydroxyphenyl)methylidene]-N,N'-bis(2-phenylethyl)propanediamide is O=C(NCCc1ccccc1)C(=Cc1ccc(O)c(O)c1)C(=O)NCCc1ccccc1.
What is the InChIKey of 2-[(3,4-dihydroxyphenyl)methylidene]-N,N'-bis(2-phenylethyl)propanediamide?
The InChIKey is PMOMCRXHLMXDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c29-23-12-11-21(18-24(23)30)17-22(25(31)27-15-13-19-7-3-1-4-8-19)26(32)28-16-14-20-9-5-2-6-10-20/h1-12,17-18,29-30H,13-16H2,(H,27,31)(H,28,32).
What are the key properties of 2-[(3,4-dihydroxyphenyl)methylidene]-N,N'-bis(2-phenylethyl)propanediamide?
2-[(3,4-dihydroxyphenyl)methylidene]-N,N'-bis(2-phenylethyl)propanediamide has a molecular weight of 430.50 g/mol, XLogP of 3.20, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dihydroxyphenyl)methylidene]-N,N'-bis(2-phenylethyl)propanediamide is sourced from PubChem (CID 2377632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).