N-(2-cyanoethyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]acetamide

C15H19N3O3 — CID 28577870

IUPACN-(2-cyanoethyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]acetamide
SMILESN#CCCNC(=O)CNCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H19N3O3/c16-5-1-6-18-15(19)11-17-7-4-12-2-3-13-14(10-12)21-9-8-20-13/h2-3,10,17H,1,4,6-9,11H2,(H,18,19)
InChIKeyMMMXEGRKXFSWDC-UHFFFAOYSA-N
MW289.34 g/mol
LogP0.62
Rot. Bonds7

About N-(2-cyanoethyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]acetamide

N-(2-cyanoethyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]acetamide (PubChem CID 28577870) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]acetamide
PubChem CID28577870
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC NameN-(2-cyanoethyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]acetamide
SMILESN#CCCNC(=O)CNCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H19N3O3/c16-5-1-6-18-15(19)11-17-7-4-12-2-3-13-14(10-12)21-9-8-20-13/h2-3,10,17H,1,4,6-9,11H2,(H,18,19)
InChIKeyMMMXEGRKXFSWDC-UHFFFAOYSA-N
XLogP0.62
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(methylamino)acetamide
CID 24694943
2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide;hydrochloride
CID 119266692
1-cyano-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide
CID 115172455
N-(2-cyanoethyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]acetamide
CID 28569763
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide
CID 115158021
4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobutanoic acid
CID 9152135
3-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide;hydrochloride
CID 119266691
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-N-methyl-N-propan-2-ylacetamide
CID 28577893
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]acetamide
CID 110633665
[2-(2-cyanoethylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 8656476
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 16574553
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]methanediamine
CID 115226007

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]acetamide (CID 28577870) is N-(2-cyanoethyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]acetamide is N#CCCNC(=O)CNCCc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2-cyanoethyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]acetamide?
The InChIKey is MMMXEGRKXFSWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c16-5-1-6-18-15(19)11-17-7-4-12-2-3-13-14(10-12)21-9-8-20-13/h2-3,10,17H,1,4,6-9,11H2,(H,18,19).
What are the key properties of N-(2-cyanoethyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]acetamide?
N-(2-cyanoethyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]acetamide has a molecular weight of 289.34 g/mol, XLogP of 0.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]acetamide is sourced from PubChem (CID 28577870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).