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

C18H17ClN2O4 — CID 51130616

IUPAC2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)acetamide
SMILESN#CCCN(Cc1ccco1)C(=O)Cc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C18H17ClN2O4/c19-15-9-13(10-16-18(15)25-8-7-24-16)11-17(22)21(5-2-4-20)12-14-3-1-6-23-14/h1,3,6,9-10H,2,5,7-8,11-12H2
InChIKeyNFAMMMKQGADOOF-UHFFFAOYSA-N
MW360.80 g/mol
LogP3.19
Rot. Bonds6

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

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)acetamide (PubChem CID 51130616) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)acetamide
PubChem CID51130616
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)acetamide
SMILESN#CCCN(Cc1ccco1)C(=O)Cc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C18H17ClN2O4/c19-15-9-13(10-16-18(15)25-8-7-24-16)11-17(22)21(5-2-4-20)12-14-3-1-6-23-14/h1,3,6,9-10H,2,5,7-8,11-12H2
InChIKeyNFAMMMKQGADOOF-UHFFFAOYSA-N
XLogP3.19
TPSA75.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 53.19
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,N-bis(2-cyanoethyl)acetamide
CID 51095530
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)acetamide
CID 51927498
2-bromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)acetamide
CID 63679913
N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-(3-methoxyphenyl)acetamide
CID 78798540
N-(2-cyanoethyl)-2-(3-fluoro-4-methoxyphenyl)-N-(furan-2-ylmethyl)acetamide
CID 86910321
N-(2-cyanoethyl)-N-(furan-2-ylmethyl)butanamide
CID 60520035
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(furan-2-yl)-N-(furan-2-ylmethyl)methanamine
CID 24534520
2-(3,4-dichlorophenyl)-N,N-bis(furan-2-ylmethyl)acetamide
CID 112767070
2-amino-N-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl]acetamide
CID 54874146
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]acetamide
CID 60598859
4-amino-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)butanamide
CID 54874085
2-(2-chloro-4-cyanophenoxy)-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)acetamide
CID 8977371

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)acetamide (CID 51130616) is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)acetamide is N#CCCN(Cc1ccco1)C(=O)Cc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)acetamide?
The InChIKey is NFAMMMKQGADOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4/c19-15-9-13(10-16-18(15)25-8-7-24-16)11-17(22)21(5-2-4-20)12-14-3-1-6-23-14/h1,3,6,9-10H,2,5,7-8,11-12H2.
What are the key properties of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)acetamide?
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)acetamide has a molecular weight of 360.80 g/mol, XLogP of 3.19, 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-(2-cyanoethyl)-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 51130616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).