3-benzyl-N,N-diethyl-4-oxophthalazine-1-carboxamide

C20H21N3O2 — CID 8778606

IUPAC3-benzyl-N,N-diethyl-4-oxophthalazine-1-carboxamide
SMILESCCN(CC)C(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C20H21N3O2/c1-3-22(4-2)20(25)18-16-12-8-9-13-17(16)19(24)23(21-18)14-15-10-6-5-7-11-15/h5-13H,3-4,14H2,1-2H3
InChIKeyWBARMPDEFHPSDI-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.93
Rot. Bonds5

About 3-benzyl-N,N-diethyl-4-oxophthalazine-1-carboxamide

3-benzyl-N,N-diethyl-4-oxophthalazine-1-carboxamide (PubChem CID 8778606) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-benzyl-N,N-diethyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-N,N-diethyl-4-oxophthalazine-1-carboxamide
PubChem CID8778606
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name3-benzyl-N,N-diethyl-4-oxophthalazine-1-carboxamide
SMILESCCN(CC)C(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C20H21N3O2/c1-3-22(4-2)20(25)18-16-12-8-9-13-17(16)19(24)23(21-18)14-15-10-6-5-7-11-15/h5-13H,3-4,14H2,1-2H3
InChIKeyWBARMPDEFHPSDI-UHFFFAOYSA-N
XLogP2.93
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N,N-diethyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-N,N-diethyl-4-oxophthalazine-1-carboxamide (CID 8778606) is 3-benzyl-N,N-diethyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-N,N-diethyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-N,N-diethyl-4-oxophthalazine-1-carboxamide is CCN(CC)C(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 3-benzyl-N,N-diethyl-4-oxophthalazine-1-carboxamide?
The InChIKey is WBARMPDEFHPSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-3-22(4-2)20(25)18-16-12-8-9-13-17(16)19(24)23(21-18)14-15-10-6-5-7-11-15/h5-13H,3-4,14H2,1-2H3.
What are the key properties of 3-benzyl-N,N-diethyl-4-oxophthalazine-1-carboxamide?
3-benzyl-N,N-diethyl-4-oxophthalazine-1-carboxamide has a molecular weight of 335.41 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N,N-diethyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 8778606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).