N'-(3,4-dihydroxyphenyl)-N-(4-hydroxyphenyl)butanediamide

C16H16N2O5 — CID 142837694

IUPACN'-(3,4-dihydroxyphenyl)-N-(4-hydroxyphenyl)butanediamide
SMILESO=C(CCC(=O)Nc1ccc(O)c(O)c1)Nc1ccc(O)cc1
InChIInChI=1S/C16H16N2O5/c19-12-4-1-10(2-5-12)17-15(22)7-8-16(23)18-11-3-6-13(20)14(21)9-11/h1-6,9,19-21H,7-8H2,(H,17,22)(H,18,23)
InChIKeyTZJVVYYSHWOYOK-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.16
Rot. Bonds5

About N'-(3,4-dihydroxyphenyl)-N-(4-hydroxyphenyl)butanediamide

N'-(3,4-dihydroxyphenyl)-N-(4-hydroxyphenyl)butanediamide (PubChem CID 142837694) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is N'-(3,4-dihydroxyphenyl)-N-(4-hydroxyphenyl)butanediamide.

Molecular Properties

Compound NameN'-(3,4-dihydroxyphenyl)-N-(4-hydroxyphenyl)butanediamide
PubChem CID142837694
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC NameN'-(3,4-dihydroxyphenyl)-N-(4-hydroxyphenyl)butanediamide
SMILESO=C(CCC(=O)Nc1ccc(O)c(O)c1)Nc1ccc(O)cc1
InChIInChI=1S/C16H16N2O5/c19-12-4-1-10(2-5-12)17-15(22)7-8-16(23)18-11-3-6-13(20)14(21)9-11/h1-6,9,19-21H,7-8H2,(H,17,22)(H,18,23)
InChIKeyTZJVVYYSHWOYOK-UHFFFAOYSA-N
XLogP2.16
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dihydroxyanilino)-N-(3,4-dihydroxyphenyl)pent-4-enamide
CID 89193911
3-amino-N-(4-hydroxyphenyl)propanamide
CID 43710647
N-(3,4-dihydroxyphenyl)-2-(3-hydroxyphenyl)acetamide
CID 67560299
8-(4-hydroxyanilino)-8-oxooctanoic acid
CID 59835382
N-(4-hydroxyphenyl)-3-phenylpropanamide
CID 836055
4-(4-fluorophenyl)-N-(4-hydroxyphenyl)-4-oxobutanamide
CID 51186783
N-(3-fluoro-4-hydroxyphenyl)-2-(4-hydroxyphenyl)acetamide
CID 64782942
N-(4-chloro-3-hydroxyphenyl)-2-(4-hydroxyphenyl)acetamide
CID 64788064
N-(3-hydroxy-4-methylphenyl)-2-(4-hydroxyphenyl)acetamide
CID 64794194
3-(4-hydroxy-3,5-dimethylphenyl)-N-(4-hydroxyphenyl)propanamide
CID 58875625
N-(4-acetamidophenyl)-2-(3,4-dihydroxyphenyl)acetamide
CID 113199133
N,N'-bis(4-iodophenyl)butanediamide
CID 4250378

Frequently Asked Questions

What is the IUPAC name of N'-(3,4-dihydroxyphenyl)-N-(4-hydroxyphenyl)butanediamide?
The IUPAC name of N'-(3,4-dihydroxyphenyl)-N-(4-hydroxyphenyl)butanediamide (CID 142837694) is N'-(3,4-dihydroxyphenyl)-N-(4-hydroxyphenyl)butanediamide.
What is the SMILES notation for N'-(3,4-dihydroxyphenyl)-N-(4-hydroxyphenyl)butanediamide?
The canonical SMILES for N'-(3,4-dihydroxyphenyl)-N-(4-hydroxyphenyl)butanediamide is O=C(CCC(=O)Nc1ccc(O)c(O)c1)Nc1ccc(O)cc1.
What is the InChIKey of N'-(3,4-dihydroxyphenyl)-N-(4-hydroxyphenyl)butanediamide?
The InChIKey is TZJVVYYSHWOYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c19-12-4-1-10(2-5-12)17-15(22)7-8-16(23)18-11-3-6-13(20)14(21)9-11/h1-6,9,19-21H,7-8H2,(H,17,22)(H,18,23).
What are the key properties of N'-(3,4-dihydroxyphenyl)-N-(4-hydroxyphenyl)butanediamide?
N'-(3,4-dihydroxyphenyl)-N-(4-hydroxyphenyl)butanediamide has a molecular weight of 316.31 g/mol, XLogP of 2.16, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,4-dihydroxyphenyl)-N-(4-hydroxyphenyl)butanediamide is sourced from PubChem (CID 142837694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).