4-cyano-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide

C16H14N2O3 — CID 78796564

IUPAC4-cyano-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
SMILESN#Cc1ccc(C(=O)NCCc2ccc(O)c(O)c2)cc1
InChIInChI=1S/C16H14N2O3/c17-10-12-1-4-13(5-2-12)16(21)18-8-7-11-3-6-14(19)15(20)9-11/h1-6,9,19-20H,7-8H2,(H,18,21)
InChIKeyZMWKPLQLMDMJIQ-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.94
Rot. Bonds4

About 4-cyano-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide

4-cyano-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide (PubChem CID 78796564) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-cyano-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
PubChem CID78796564
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name4-cyano-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
SMILESN#Cc1ccc(C(=O)NCCc2ccc(O)c(O)c2)cc1
InChIInChI=1S/C16H14N2O3/c17-10-12-1-4-13(5-2-12)16(21)18-8-7-11-3-6-14(19)15(20)9-11/h1-6,9,19-20H,7-8H2,(H,18,21)
InChIKeyZMWKPLQLMDMJIQ-UHFFFAOYSA-N
XLogP1.94
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 4142764
N-[2-(3,4-dihydroxyphenyl)ethyl]-3,5-difluorobenzamide
CID 78796775
4-(difluoromethoxy)-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 78796652
4-cyano-N-[6-[(4-cyanobenzoyl)amino]hexyl]benzamide
CID 137466862
6-chloro-N-[2-(3,4-dihydroxyphenyl)ethyl]pyridine-3-carboxamide
CID 78800618
methyl 2-[4-[2-[(4-cyanobenzoyl)amino]ethyl]phenoxy]acetate
CID 10315069
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methylbenzamide
CID 78796412
2-(4-cyanophenyl)ethylcarbamic acid
CID 67243316
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 78796629
4-cyano-N-[3-[4-(dimethylamino)phenyl]propyl]benzamide
CID 16889856
4-cyano-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]benzamide
CID 16568157
2-benzoyl-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 177308540

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide?
The IUPAC name of 4-cyano-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide (CID 78796564) is 4-cyano-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide.
What is the SMILES notation for 4-cyano-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide?
The canonical SMILES for 4-cyano-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide is N#Cc1ccc(C(=O)NCCc2ccc(O)c(O)c2)cc1.
What is the InChIKey of 4-cyano-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide?
The InChIKey is ZMWKPLQLMDMJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c17-10-12-1-4-13(5-2-12)16(21)18-8-7-11-3-6-14(19)15(20)9-11/h1-6,9,19-20H,7-8H2,(H,18,21).
What are the key properties of 4-cyano-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide?
4-cyano-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide has a molecular weight of 282.30 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide is sourced from PubChem (CID 78796564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).