4-[[(1-oxophthalazin-2-yl)methyl-propylamino]methyl]benzonitrile

C20H20N4O — CID 47060640

IUPAC4-[[(1-oxophthalazin-2-yl)methyl-propylamino]methyl]benzonitrile
SMILESCCCN(Cc1ccc(C#N)cc1)Cn1ncc2ccccc2c1=O
InChIInChI=1S/C20H20N4O/c1-2-11-23(14-17-9-7-16(12-21)8-10-17)15-24-20(25)19-6-4-3-5-18(19)13-22-24/h3-10,13H,2,11,14-15H2,1H3
InChIKeyVXBXVRBGMNYQTJ-UHFFFAOYSA-N
MW332.41 g/mol
LogP3.14
Rot. Bonds6

About 4-[[(1-oxophthalazin-2-yl)methyl-propylamino]methyl]benzonitrile

4-[[(1-oxophthalazin-2-yl)methyl-propylamino]methyl]benzonitrile (PubChem CID 47060640) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is 4-[[(1-oxophthalazin-2-yl)methyl-propylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(1-oxophthalazin-2-yl)methyl-propylamino]methyl]benzonitrile
PubChem CID47060640
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name4-[[(1-oxophthalazin-2-yl)methyl-propylamino]methyl]benzonitrile
SMILESCCCN(Cc1ccc(C#N)cc1)Cn1ncc2ccccc2c1=O
InChIInChI=1S/C20H20N4O/c1-2-11-23(14-17-9-7-16(12-21)8-10-17)15-24-20(25)19-6-4-3-5-18(19)13-22-24/h3-10,13H,2,11,14-15H2,1H3
InChIKeyVXBXVRBGMNYQTJ-UHFFFAOYSA-N
XLogP3.14
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1-oxophthalazin-2-yl)methyl-propylamino]methyl]benzonitrile?
The IUPAC name of 4-[[(1-oxophthalazin-2-yl)methyl-propylamino]methyl]benzonitrile (CID 47060640) is 4-[[(1-oxophthalazin-2-yl)methyl-propylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(1-oxophthalazin-2-yl)methyl-propylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[(1-oxophthalazin-2-yl)methyl-propylamino]methyl]benzonitrile is CCCN(Cc1ccc(C#N)cc1)Cn1ncc2ccccc2c1=O.
What is the InChIKey of 4-[[(1-oxophthalazin-2-yl)methyl-propylamino]methyl]benzonitrile?
The InChIKey is VXBXVRBGMNYQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O/c1-2-11-23(14-17-9-7-16(12-21)8-10-17)15-24-20(25)19-6-4-3-5-18(19)13-22-24/h3-10,13H,2,11,14-15H2,1H3.
What are the key properties of 4-[[(1-oxophthalazin-2-yl)methyl-propylamino]methyl]benzonitrile?
4-[[(1-oxophthalazin-2-yl)methyl-propylamino]methyl]benzonitrile has a molecular weight of 332.41 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-oxophthalazin-2-yl)methyl-propylamino]methyl]benzonitrile is sourced from PubChem (CID 47060640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).