3-benzyl-N-(3-methylbutyl)-4-oxophthalazine-1-carboxamide

C21H23N3O2 — CID 2081098

IUPAC3-benzyl-N-(3-methylbutyl)-4-oxophthalazine-1-carboxamide
SMILESCC(C)CCNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C21H23N3O2/c1-15(2)12-13-22-20(25)19-17-10-6-7-11-18(17)21(26)24(23-19)14-16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3,(H,22,25)
InChIKeyAJIVBSAXKQMOAS-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.22
Rot. Bonds6

About 3-benzyl-N-(3-methylbutyl)-4-oxophthalazine-1-carboxamide

3-benzyl-N-(3-methylbutyl)-4-oxophthalazine-1-carboxamide (PubChem CID 2081098) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-benzyl-N-(3-methylbutyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-(3-methylbutyl)-4-oxophthalazine-1-carboxamide
PubChem CID2081098
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name3-benzyl-N-(3-methylbutyl)-4-oxophthalazine-1-carboxamide
SMILESCC(C)CCNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C21H23N3O2/c1-15(2)12-13-22-20(25)19-17-10-6-7-11-18(17)21(26)24(23-19)14-16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3,(H,22,25)
InChIKeyAJIVBSAXKQMOAS-UHFFFAOYSA-N
XLogP3.22
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(3-methylbutyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-N-(3-methylbutyl)-4-oxophthalazine-1-carboxamide (CID 2081098) is 3-benzyl-N-(3-methylbutyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-N-(3-methylbutyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-N-(3-methylbutyl)-4-oxophthalazine-1-carboxamide is CC(C)CCNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 3-benzyl-N-(3-methylbutyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is AJIVBSAXKQMOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-15(2)12-13-22-20(25)19-17-10-6-7-11-18(17)21(26)24(23-19)14-16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3,(H,22,25).
What are the key properties of 3-benzyl-N-(3-methylbutyl)-4-oxophthalazine-1-carboxamide?
3-benzyl-N-(3-methylbutyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(3-methylbutyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 2081098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).