N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]butanamide

C21H23N3O2 — CID 752688

IUPACN-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]butanamide
SMILESCCCC(=O)NCc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C
InChIInChI=1S/C21H23N3O2/c1-4-7-19(25)22-13-16-12-15(11-10-14(16)2)20-17-8-5-6-9-18(17)21(26)24(3)23-20/h5-6,8-12H,4,7,13H2,1-3H3,(H,22,25)
InChIKeyGOQMEBUJBUGIEZ-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.33
Rot. Bonds5

About N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]butanamide

N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]butanamide (PubChem CID 752688) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]butanamide.

Molecular Properties

Compound NameN-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]butanamide
PubChem CID752688
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC NameN-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]butanamide
SMILESCCCC(=O)NCc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C
InChIInChI=1S/C21H23N3O2/c1-4-7-19(25)22-13-16-12-15(11-10-14(16)2)20-17-8-5-6-9-18(17)21(26)24(3)23-20/h5-6,8-12H,4,7,13H2,1-3H3,(H,22,25)
InChIKeyGOQMEBUJBUGIEZ-UHFFFAOYSA-N
XLogP3.33
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]butanamide?
The IUPAC name of N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]butanamide (CID 752688) is N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]butanamide.
What is the SMILES notation for N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]butanamide?
The canonical SMILES for N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]butanamide is CCCC(=O)NCc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C.
What is the InChIKey of N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]butanamide?
The InChIKey is GOQMEBUJBUGIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-4-7-19(25)22-13-16-12-15(11-10-14(16)2)20-17-8-5-6-9-18(17)21(26)24(3)23-20/h5-6,8-12H,4,7,13H2,1-3H3,(H,22,25).
What are the key properties of N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]butanamide?
N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]butanamide has a molecular weight of 349.43 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]butanamide is sourced from PubChem (CID 752688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).