3-[3-(2-cyanoethyl)-2-[3-(dimethylamino)propyl]-4-oxo-2H-chromen-3-yl]propanenitrile

C20H25N3O2 — CID 23465752

IUPAC3-[3-(2-cyanoethyl)-2-[3-(dimethylamino)propyl]-4-oxo-2H-chromen-3-yl]propanenitrile
SMILESCN(C)CCCC1Oc2ccccc2C(=O)C1(CCC#N)CCC#N
InChIInChI=1S/C20H25N3O2/c1-23(2)15-5-10-18-20(11-6-13-21,12-7-14-22)19(24)16-8-3-4-9-17(16)25-18/h3-4,8-9,18H,5-7,10-12,15H2,1-2H3
InChIKeyUOGOXOILDDXDSQ-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.57
Rot. Bonds8

About 3-[3-(2-cyanoethyl)-2-[3-(dimethylamino)propyl]-4-oxo-2H-chromen-3-yl]propanenitrile

3-[3-(2-cyanoethyl)-2-[3-(dimethylamino)propyl]-4-oxo-2H-chromen-3-yl]propanenitrile (PubChem CID 23465752) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-[3-(2-cyanoethyl)-2-[3-(dimethylamino)propyl]-4-oxo-2H-chromen-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(2-cyanoethyl)-2-[3-(dimethylamino)propyl]-4-oxo-2H-chromen-3-yl]propanenitrile
PubChem CID23465752
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name3-[3-(2-cyanoethyl)-2-[3-(dimethylamino)propyl]-4-oxo-2H-chromen-3-yl]propanenitrile
SMILESCN(C)CCCC1Oc2ccccc2C(=O)C1(CCC#N)CCC#N
InChIInChI=1S/C20H25N3O2/c1-23(2)15-5-10-18-20(11-6-13-21,12-7-14-22)19(24)16-8-3-4-9-17(16)25-18/h3-4,8-9,18H,5-7,10-12,15H2,1-2H3
InChIKeyUOGOXOILDDXDSQ-UHFFFAOYSA-N
XLogP3.57
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-cyanoethyl)-2-[3-(dimethylamino)propyl]-4-oxo-2H-chromen-3-yl]propanenitrile?
The IUPAC name of 3-[3-(2-cyanoethyl)-2-[3-(dimethylamino)propyl]-4-oxo-2H-chromen-3-yl]propanenitrile (CID 23465752) is 3-[3-(2-cyanoethyl)-2-[3-(dimethylamino)propyl]-4-oxo-2H-chromen-3-yl]propanenitrile.
What is the SMILES notation for 3-[3-(2-cyanoethyl)-2-[3-(dimethylamino)propyl]-4-oxo-2H-chromen-3-yl]propanenitrile?
The canonical SMILES for 3-[3-(2-cyanoethyl)-2-[3-(dimethylamino)propyl]-4-oxo-2H-chromen-3-yl]propanenitrile is CN(C)CCCC1Oc2ccccc2C(=O)C1(CCC#N)CCC#N.
What is the InChIKey of 3-[3-(2-cyanoethyl)-2-[3-(dimethylamino)propyl]-4-oxo-2H-chromen-3-yl]propanenitrile?
The InChIKey is UOGOXOILDDXDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-23(2)15-5-10-18-20(11-6-13-21,12-7-14-22)19(24)16-8-3-4-9-17(16)25-18/h3-4,8-9,18H,5-7,10-12,15H2,1-2H3.
What are the key properties of 3-[3-(2-cyanoethyl)-2-[3-(dimethylamino)propyl]-4-oxo-2H-chromen-3-yl]propanenitrile?
3-[3-(2-cyanoethyl)-2-[3-(dimethylamino)propyl]-4-oxo-2H-chromen-3-yl]propanenitrile has a molecular weight of 339.44 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-cyanoethyl)-2-[3-(dimethylamino)propyl]-4-oxo-2H-chromen-3-yl]propanenitrile is sourced from PubChem (CID 23465752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).