4-(cyanomethyl)-N-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]benzamide

C17H14N2O4 — CID 57264454

IUPAC4-(cyanomethyl)-N-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]benzamide
SMILESN#CCc1ccc(C(=O)NCC(=O)c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C17H14N2O4/c18-8-7-11-1-3-12(4-2-11)17(23)19-10-16(22)13-5-6-14(20)15(21)9-13/h1-6,9,20-21H,7,10H2,(H,19,23)
InChIKeyMWVFYACUTZUPRJ-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.78
Rot. Bonds5

About 4-(cyanomethyl)-N-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]benzamide

4-(cyanomethyl)-N-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]benzamide (PubChem CID 57264454) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 4-(cyanomethyl)-N-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-(cyanomethyl)-N-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]benzamide
PubChem CID57264454
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name4-(cyanomethyl)-N-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]benzamide
SMILESN#CCc1ccc(C(=O)NCC(=O)c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C17H14N2O4/c18-8-7-11-1-3-12(4-2-11)17(23)19-10-16(22)13-5-6-14(20)15(21)9-13/h1-6,9,20-21H,7,10H2,(H,19,23)
InChIKeyMWVFYACUTZUPRJ-UHFFFAOYSA-N
XLogP1.78
TPSA110.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(cyanomethyl)phenyl]-3,4-dihydroxybenzamide
CID 103955439
4-(cyanomethyl)-N-ethylbenzamide
CID 82178780
4-tert-butyl-N-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]benzamide
CID 26374575
N-(5-chloro-2-hydroxyphenyl)-4-(cyanomethyl)benzamide
CID 82179465
4-cyano-N-[2-(4-cyanophenyl)-2-oxoethyl]benzamide
CID 10859192
4-(cyanomethyl)-N-pentylbenzamide
CID 82178782
4-cyano-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 78796564
4-(cyanomethyl)-N-[(4-methoxyphenyl)methyl]benzamide
CID 82178795
4-(cyanomethyl)-N-[2-(2-hydroxyethoxy)ethyl]benzamide
CID 82178807
2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]acetic acid
CID 45092844
N-[(2-chlorophenyl)methyl]-4-(cyanomethyl)benzamide
CID 82178844
N-(1-adamantyl)-4-(cyanomethyl)benzamide
CID 82178839

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]benzamide?
The IUPAC name of 4-(cyanomethyl)-N-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]benzamide (CID 57264454) is 4-(cyanomethyl)-N-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]benzamide.
What is the SMILES notation for 4-(cyanomethyl)-N-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]benzamide?
The canonical SMILES for 4-(cyanomethyl)-N-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]benzamide is N#CCc1ccc(C(=O)NCC(=O)c2ccc(O)c(O)c2)cc1.
What is the InChIKey of 4-(cyanomethyl)-N-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]benzamide?
The InChIKey is MWVFYACUTZUPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c18-8-7-11-1-3-12(4-2-11)17(23)19-10-16(22)13-5-6-14(20)15(21)9-13/h1-6,9,20-21H,7,10H2,(H,19,23).
What are the key properties of 4-(cyanomethyl)-N-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]benzamide?
4-(cyanomethyl)-N-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]benzamide has a molecular weight of 310.31 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-N-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]benzamide is sourced from PubChem (CID 57264454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).