3,4-diethoxy-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide

C20H21N3O4 — CID 7185891

IUPAC3,4-diethoxy-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
SMILESCCOc1ccc(C(=O)NCc2n[nH]c(=O)c3ccccc23)cc1OCC
InChIInChI=1S/C20H21N3O4/c1-3-26-17-10-9-13(11-18(17)27-4-2)19(24)21-12-16-14-7-5-6-8-15(14)20(25)23-22-16/h5-11H,3-4,12H2,1-2H3,(H,21,24)(H,23,25)
InChIKeyYFQBOTOBNJBVSS-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.65
Rot. Bonds7

About 3,4-diethoxy-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide

3,4-diethoxy-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide (PubChem CID 7185891) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 3,4-diethoxy-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide.

Molecular Properties

Compound Name3,4-diethoxy-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
PubChem CID7185891
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name3,4-diethoxy-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
SMILESCCOc1ccc(C(=O)NCc2n[nH]c(=O)c3ccccc23)cc1OCC
InChIInChI=1S/C20H21N3O4/c1-3-26-17-10-9-13(11-18(17)27-4-2)19(24)21-12-16-14-7-5-6-8-15(14)20(25)23-22-16/h5-11H,3-4,12H2,1-2H3,(H,21,24)(H,23,25)
InChIKeyYFQBOTOBNJBVSS-UHFFFAOYSA-N
XLogP2.65
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide?
The IUPAC name of 3,4-diethoxy-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide (CID 7185891) is 3,4-diethoxy-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide.
What is the SMILES notation for 3,4-diethoxy-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide?
The canonical SMILES for 3,4-diethoxy-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide is CCOc1ccc(C(=O)NCc2n[nH]c(=O)c3ccccc23)cc1OCC.
What is the InChIKey of 3,4-diethoxy-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide?
The InChIKey is YFQBOTOBNJBVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-3-26-17-10-9-13(11-18(17)27-4-2)19(24)21-12-16-14-7-5-6-8-15(14)20(25)23-22-16/h5-11H,3-4,12H2,1-2H3,(H,21,24)(H,23,25).
What are the key properties of 3,4-diethoxy-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide?
3,4-diethoxy-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide has a molecular weight of 367.41 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide is sourced from PubChem (CID 7185891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).