2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-bis(2-cyanoethyl)acetamide

C16H16ClN3O3 — CID 51095530

IUPAC2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-bis(2-cyanoethyl)acetamide
SMILESN#CCCN(CCC#N)C(=O)Cc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C16H16ClN3O3/c17-13-9-12(10-14-16(13)23-8-7-22-14)11-15(21)20(5-1-3-18)6-2-4-19/h9-10H,1-2,5-8,11H2
InChIKeyNSJHAALKGZONTR-UHFFFAOYSA-N
MW333.78 g/mol
LogP2.31
Rot. Bonds6

About 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-bis(2-cyanoethyl)acetamide

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-bis(2-cyanoethyl)acetamide (PubChem CID 51095530) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-bis(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-bis(2-cyanoethyl)acetamide
PubChem CID51095530
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-bis(2-cyanoethyl)acetamide
SMILESN#CCCN(CCC#N)C(=O)Cc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C16H16ClN3O3/c17-13-9-12(10-14-16(13)23-8-7-22-14)11-15(21)20(5-1-3-18)6-2-4-19/h9-10H,1-2,5-8,11H2
InChIKeyNSJHAALKGZONTR-UHFFFAOYSA-N
XLogP2.31
TPSA86.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)acetamide
CID 51130616
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-bis(prop-2-enyl)acetamide
CID 134031517
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-cyanophenyl)methyl]-N-methylacetamide
CID 39861213
cyanomethyl 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate
CID 27610607
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]acetamide
CID 60598859
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(3-cyanophenyl)-N-propan-2-ylacetamide
CID 60615348
5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pentanenitrile
CID 119115198
3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-(oxan-4-yl)amino]propanoic acid
CID 122146332
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetonitrile
CID 84789371
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxopropanoic acid
CID 43444874
N-(3-amino-4-methylpentyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylacetamide;hydrochloride
CID 119658902
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide
CID 47129259

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-bis(2-cyanoethyl)acetamide?
The IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-bis(2-cyanoethyl)acetamide (CID 51095530) is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-bis(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-bis(2-cyanoethyl)acetamide?
The canonical SMILES for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-bis(2-cyanoethyl)acetamide is N#CCCN(CCC#N)C(=O)Cc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-bis(2-cyanoethyl)acetamide?
The InChIKey is NSJHAALKGZONTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c17-13-9-12(10-14-16(13)23-8-7-22-14)11-15(21)20(5-1-3-18)6-2-4-19/h9-10H,1-2,5-8,11H2.
What are the key properties of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-bis(2-cyanoethyl)acetamide?
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-bis(2-cyanoethyl)acetamide has a molecular weight of 333.78 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-bis(2-cyanoethyl)acetamide is sourced from PubChem (CID 51095530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).