N-[1-(3-cyanophenyl)ethyl]-3,4-dihydroxybenzamide

C16H14N2O3 — CID 75499944

IUPACN-[1-(3-cyanophenyl)ethyl]-3,4-dihydroxybenzamide
SMILESCC(NC(=O)c1ccc(O)c(O)c1)c1cccc(C#N)c1
InChIInChI=1S/C16H14N2O3/c1-10(12-4-2-3-11(7-12)9-17)18-16(21)13-5-6-14(19)15(20)8-13/h2-8,10,19-20H,1H3,(H,18,21)
InChIKeyKXRGFWZJDVGCGR-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.46
Rot. Bonds3

About N-[1-(3-cyanophenyl)ethyl]-3,4-dihydroxybenzamide

N-[1-(3-cyanophenyl)ethyl]-3,4-dihydroxybenzamide (PubChem CID 75499944) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is N-[1-(3-cyanophenyl)ethyl]-3,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-[1-(3-cyanophenyl)ethyl]-3,4-dihydroxybenzamide
PubChem CID75499944
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC NameN-[1-(3-cyanophenyl)ethyl]-3,4-dihydroxybenzamide
SMILESCC(NC(=O)c1ccc(O)c(O)c1)c1cccc(C#N)c1
InChIInChI=1S/C16H14N2O3/c1-10(12-4-2-3-11(7-12)9-17)18-16(21)13-5-6-14(19)15(20)8-13/h2-8,10,19-20H,1H3,(H,18,21)
InChIKeyKXRGFWZJDVGCGR-UHFFFAOYSA-N
XLogP2.46
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.46
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

3-cyano-N-[1-(4-methylphenyl)ethyl]benzamide
CID 60739766
3-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]benzamide
CID 35905657
3-cyano-N-(1-naphthalen-2-ylethyl)benzamide
CID 4824219
3-cyano-N-[(1R)-1-naphthalen-2-ylethyl]benzamide
CID 7899681
N-[(1S)-1-(3-cyanophenyl)ethyl]-3-(1,2,4-triazol-1-yl)benzamide
CID 95783316
N-[(1R)-1-(4-cyanophenyl)ethyl]-3-hydroxybenzamide
CID 99853114
N-[1-(4-cyanophenyl)ethyl]-3-hydroxybenzamide
CID 86785759
4-bromo-N-[1-(3-bromophenyl)ethyl]-3-hydroxybenzamide
CID 103830500
3-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 42959635
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyanobenzamide
CID 18143433
3-[1-[1-(3-hydroxyphenyl)ethylamino]ethyl]benzonitrile
CID 43791627
3-cyano-N-[1-(4-pyrrol-1-ylphenyl)ethyl]benzamide
CID 56725041

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-cyanophenyl)ethyl]-3,4-dihydroxybenzamide?
The IUPAC name of N-[1-(3-cyanophenyl)ethyl]-3,4-dihydroxybenzamide (CID 75499944) is N-[1-(3-cyanophenyl)ethyl]-3,4-dihydroxybenzamide.
What is the SMILES notation for N-[1-(3-cyanophenyl)ethyl]-3,4-dihydroxybenzamide?
The canonical SMILES for N-[1-(3-cyanophenyl)ethyl]-3,4-dihydroxybenzamide is CC(NC(=O)c1ccc(O)c(O)c1)c1cccc(C#N)c1.
What is the InChIKey of N-[1-(3-cyanophenyl)ethyl]-3,4-dihydroxybenzamide?
The InChIKey is KXRGFWZJDVGCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-10(12-4-2-3-11(7-12)9-17)18-16(21)13-5-6-14(19)15(20)8-13/h2-8,10,19-20H,1H3,(H,18,21).
What are the key properties of N-[1-(3-cyanophenyl)ethyl]-3,4-dihydroxybenzamide?
N-[1-(3-cyanophenyl)ethyl]-3,4-dihydroxybenzamide has a molecular weight of 282.30 g/mol, XLogP of 2.46, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-cyanophenyl)ethyl]-3,4-dihydroxybenzamide is sourced from PubChem (CID 75499944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).