N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-phenylacetamide

C19H18N2O3S — CID 2998787

IUPACN-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-phenylacetamide
SMILESN#CCCN(C(=O)CSc1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C19H18N2O3S/c20-9-4-10-21(15-5-2-1-3-6-15)19(22)14-25-16-7-8-17-18(13-16)24-12-11-23-17/h1-3,5-8,13H,4,10-12,14H2
InChIKeyBUCPLBMMROPARX-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.50
Rot. Bonds6

About N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-phenylacetamide

N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-phenylacetamide (PubChem CID 2998787) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-phenylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-phenylacetamide
PubChem CID2998787
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC NameN-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-phenylacetamide
SMILESN#CCCN(C(=O)CSc1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C19H18N2O3S/c20-9-4-10-21(15-5-2-1-3-6-15)19(22)14-25-16-7-8-17-18(13-16)24-12-11-23-17/h1-3,5-8,13H,4,10-12,14H2
InChIKeyBUCPLBMMROPARX-UHFFFAOYSA-N
XLogP3.50
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-phenylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-phenylacetamide (CID 2998787) is N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-phenylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-phenylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-phenylacetamide is N#CCCN(C(=O)CSc1ccc2c(c1)OCCO2)c1ccccc1.
What is the InChIKey of N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-phenylacetamide?
The InChIKey is BUCPLBMMROPARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c20-9-4-10-21(15-5-2-1-3-6-15)19(22)14-25-16-7-8-17-18(13-16)24-12-11-23-17/h1-3,5-8,13H,4,10-12,14H2.
What are the key properties of N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-phenylacetamide?
N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-phenylacetamide has a molecular weight of 354.43 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-phenylacetamide is sourced from PubChem (CID 2998787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).