3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile

C14H16Cl2N2O2 — CID 63285295

IUPAC3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)CC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C14H16Cl2N2O2/c1-20-8-7-18(6-2-5-17)10-14(19)12-9-11(15)3-4-13(12)16/h3-4,9H,2,6-8,10H2,1H3
InChIKeyAEOQUIZLCPZOAO-UHFFFAOYSA-N
MW315.20 g/mol
LogP3.04
Rot. Bonds8

About 3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile

3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile (PubChem CID 63285295) has the molecular formula C14H16Cl2N2O2 and a molecular weight of 315.20 g/mol. Its IUPAC name is 3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile
PubChem CID63285295
Molecular FormulaC14H16Cl2N2O2
Molecular Weight315.20 g/mol
Exact Mass314.06
IUPAC Name3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)CC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C14H16Cl2N2O2/c1-20-8-7-18(6-2-5-17)10-14(19)12-9-11(15)3-4-13(12)16/h3-4,9H,2,6-8,10H2,1H3
InChIKeyAEOQUIZLCPZOAO-UHFFFAOYSA-N
XLogP3.04
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dichlorophenyl)-2-[2-methoxyethyl(methyl)amino]ethanone
CID 61427107
3-[[2-(4-iodophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile
CID 63285257
3-[[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-(2-methoxyethyl)amino]propanenitrile
CID 63285129
3-[[2-(3-bromothiophen-2-yl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile
CID 55170555
3-[(2-amino-4-chlorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 63284421
2-[2-cyanoethyl(2-methoxyethyl)amino]acetamide
CID 55137484
3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-methylamino]butanenitrile
CID 63223172
3-[(5-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 79421546
2-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-sulfanylbenzamide
CID 107029635
4-chloro-N-(2-cyanoethyl)-2,5-difluoro-N-(2-methoxyethyl)benzamide
CID 82772600
2-[bis(2-methoxyethyl)amino]-N-(2-cyanoethyl)-N-methylacetamide
CID 60672925
N-(2-cyanoethyl)-2-[2-cyanoethyl(2-methoxyethyl)amino]acetamide
CID 63286365

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile?
The IUPAC name of 3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile (CID 63285295) is 3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile.
What is the SMILES notation for 3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile?
The canonical SMILES for 3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile is COCCN(CCC#N)CC(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile?
The InChIKey is AEOQUIZLCPZOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O2/c1-20-8-7-18(6-2-5-17)10-14(19)12-9-11(15)3-4-13(12)16/h3-4,9H,2,6-8,10H2,1H3.
What are the key properties of 3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile?
3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile has a molecular weight of 315.20 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile is sourced from PubChem (CID 63285295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).