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

C19H18N4O — CID 32782803

IUPAC3-[[methyl-[(4-methyl-1-oxophthalazin-2-yl)methyl]amino]methyl]benzonitrile
SMILESCc1nn(CN(C)Cc2cccc(C#N)c2)c(=O)c2ccccc12
InChIInChI=1S/C19H18N4O/c1-14-17-8-3-4-9-18(17)19(24)23(21-14)13-22(2)12-16-7-5-6-15(10-16)11-20/h3-10H,12-13H2,1-2H3
InChIKeyAMRCCZFOMJZNTI-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.67
Rot. Bonds4

About 3-[[methyl-[(4-methyl-1-oxophthalazin-2-yl)methyl]amino]methyl]benzonitrile

3-[[methyl-[(4-methyl-1-oxophthalazin-2-yl)methyl]amino]methyl]benzonitrile (PubChem CID 32782803) has the molecular formula C19H18N4O and a molecular weight of 318.38 g/mol. Its IUPAC name is 3-[[methyl-[(4-methyl-1-oxophthalazin-2-yl)methyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[methyl-[(4-methyl-1-oxophthalazin-2-yl)methyl]amino]methyl]benzonitrile
PubChem CID32782803
Molecular FormulaC19H18N4O
Molecular Weight318.38 g/mol
Exact Mass318.15
IUPAC Name3-[[methyl-[(4-methyl-1-oxophthalazin-2-yl)methyl]amino]methyl]benzonitrile
SMILESCc1nn(CN(C)Cc2cccc(C#N)c2)c(=O)c2ccccc12
InChIInChI=1S/C19H18N4O/c1-14-17-8-3-4-9-18(17)19(24)23(21-14)13-22(2)12-16-7-5-6-15(10-16)11-20/h3-10H,12-13H2,1-2H3
InChIKeyAMRCCZFOMJZNTI-UHFFFAOYSA-N
XLogP2.67
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[(4-methyl-1-oxophthalazin-2-yl)methyl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[methyl-[(4-methyl-1-oxophthalazin-2-yl)methyl]amino]methyl]benzonitrile (CID 32782803) is 3-[[methyl-[(4-methyl-1-oxophthalazin-2-yl)methyl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[methyl-[(4-methyl-1-oxophthalazin-2-yl)methyl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[methyl-[(4-methyl-1-oxophthalazin-2-yl)methyl]amino]methyl]benzonitrile is Cc1nn(CN(C)Cc2cccc(C#N)c2)c(=O)c2ccccc12.
What is the InChIKey of 3-[[methyl-[(4-methyl-1-oxophthalazin-2-yl)methyl]amino]methyl]benzonitrile?
The InChIKey is AMRCCZFOMJZNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O/c1-14-17-8-3-4-9-18(17)19(24)23(21-14)13-22(2)12-16-7-5-6-15(10-16)11-20/h3-10H,12-13H2,1-2H3.
What are the key properties of 3-[[methyl-[(4-methyl-1-oxophthalazin-2-yl)methyl]amino]methyl]benzonitrile?
3-[[methyl-[(4-methyl-1-oxophthalazin-2-yl)methyl]amino]methyl]benzonitrile has a molecular weight of 318.38 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[(4-methyl-1-oxophthalazin-2-yl)methyl]amino]methyl]benzonitrile is sourced from PubChem (CID 32782803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).