3-[[2-(4-iodophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile

C14H17IN2O2 — CID 63285257

IUPAC3-[[2-(4-iodophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)CC(=O)c1ccc(I)cc1
InChIInChI=1S/C14H17IN2O2/c1-19-10-9-17(8-2-7-16)11-14(18)12-3-5-13(15)6-4-12/h3-6H,2,8-11H2,1H3
InChIKeyVJXSQAGTNAOATJ-UHFFFAOYSA-N
MW372.21 g/mol
LogP2.34
Rot. Bonds8

About 3-[[2-(4-iodophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile

3-[[2-(4-iodophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile (PubChem CID 63285257) has the molecular formula C14H17IN2O2 and a molecular weight of 372.21 g/mol. Its IUPAC name is 3-[[2-(4-iodophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[2-(4-iodophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile
PubChem CID63285257
Molecular FormulaC14H17IN2O2
Molecular Weight372.21 g/mol
Exact Mass372.03
IUPAC Name3-[[2-(4-iodophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)CC(=O)c1ccc(I)cc1
InChIInChI=1S/C14H17IN2O2/c1-19-10-9-17(8-2-7-16)11-14(18)12-3-5-13(15)6-4-12/h3-6H,2,8-11H2,1H3
InChIKeyVJXSQAGTNAOATJ-UHFFFAOYSA-N
XLogP2.34
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.21
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[bis(2-methoxyethyl)amino]-1-phenylethanone
CID 60649797
3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile
CID 63285295
3-[[2-(3-bromothiophen-2-yl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile
CID 55170555
2-[2-cyanoethyl(2-methoxyethyl)amino]acetamide
CID 55137484
2-[bis(2-methoxyethyl)amino]-N-(2-cyanoethyl)-N-methylacetamide
CID 60672925
N-(2-cyanoethyl)-2-[2-cyanoethyl(2-methoxyethyl)amino]acetamide
CID 63286365
propan-2-yl 2-[2-cyanoethyl(2-methoxyethyl)amino]acetate
CID 63285599
3-[2-methoxyethyl(2-methylprop-2-enyl)amino]propanenitrile
CID 63286745
3-[phenacyl(2-phenylethyl)amino]propanenitrile
CID 70464918
2-[4-[[2-cyanoethyl(2-methoxyethyl)amino]methyl]phenyl]acetic acid
CID 105346010
3-[ethyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanenitrile
CID 62037455
3-[[2-(4-chlorophenyl)-2-oxoethyl]-(2-methylpropyl)amino]propanenitrile
CID 60649770

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-iodophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile?
The IUPAC name of 3-[[2-(4-iodophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile (CID 63285257) is 3-[[2-(4-iodophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile.
What is the SMILES notation for 3-[[2-(4-iodophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile?
The canonical SMILES for 3-[[2-(4-iodophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile is COCCN(CCC#N)CC(=O)c1ccc(I)cc1.
What is the InChIKey of 3-[[2-(4-iodophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile?
The InChIKey is VJXSQAGTNAOATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN2O2/c1-19-10-9-17(8-2-7-16)11-14(18)12-3-5-13(15)6-4-12/h3-6H,2,8-11H2,1H3.
What are the key properties of 3-[[2-(4-iodophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile?
3-[[2-(4-iodophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile has a molecular weight of 372.21 g/mol, XLogP of 2.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-iodophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile is sourced from PubChem (CID 63285257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).