N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyanobenzamide

C17H14N2O3 — CID 18143433

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyanobenzamide
SMILESCC(NC(=O)c1cccc(C#N)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H14N2O3/c1-11(13-5-6-15-16(8-13)22-10-21-15)19-17(20)14-4-2-3-12(7-14)9-18/h2-8,11H,10H2,1H3,(H,19,20)
InChIKeySCYSWQUWJYNWCA-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.78
Rot. Bonds3

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyanobenzamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyanobenzamide (PubChem CID 18143433) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyanobenzamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyanobenzamide
PubChem CID18143433
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyanobenzamide
SMILESCC(NC(=O)c1cccc(C#N)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H14N2O3/c1-11(13-5-6-15-16(8-13)22-10-21-15)19-17(20)14-4-2-3-12(7-14)9-18/h2-8,11H,10H2,1H3,(H,19,20)
InChIKeySCYSWQUWJYNWCA-UHFFFAOYSA-N
XLogP2.78
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 51177603
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-[1-(1,3-benzodioxol-5-yl)ethyl]-4-phenylbenzamide
CID 56725272
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide
CID 55790801
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methoxybenzamide
CID 18155824
3-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 94070209
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(dimethylamino)benzamide
CID 51177608
3-cyano-N-[1-(4-pyrrol-1-ylphenyl)ethyl]benzamide
CID 56725041
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrol-1-ylbenzamide
CID 51323882

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyanobenzamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyanobenzamide (CID 18143433) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyanobenzamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyanobenzamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyanobenzamide is CC(NC(=O)c1cccc(C#N)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyanobenzamide?
The InChIKey is SCYSWQUWJYNWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-11(13-5-6-15-16(8-13)22-10-21-15)19-17(20)14-4-2-3-12(7-14)9-18/h2-8,11H,10H2,1H3,(H,19,20).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyanobenzamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyanobenzamide has a molecular weight of 294.31 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyanobenzamide is sourced from PubChem (CID 18143433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).