3-(4-ethoxyphenyl)-N-(2-methoxyethyl)-4-oxophthalazine-1-carboxamide

C20H21N3O4 — CID 3240830

IUPAC3-(4-ethoxyphenyl)-N-(2-methoxyethyl)-4-oxophthalazine-1-carboxamide
SMILESCCOc1ccc(-n2nc(C(=O)NCCOC)c3ccccc3c2=O)cc1
InChIInChI=1S/C20H21N3O4/c1-3-27-15-10-8-14(9-11-15)23-20(25)17-7-5-4-6-16(17)18(22-23)19(24)21-12-13-26-2/h4-11H,3,12-13H2,1-2H3,(H,21,24)
InChIKeyVENBXPNYXXCRSZ-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.16
Rot. Bonds7

About 3-(4-ethoxyphenyl)-N-(2-methoxyethyl)-4-oxophthalazine-1-carboxamide

3-(4-ethoxyphenyl)-N-(2-methoxyethyl)-4-oxophthalazine-1-carboxamide (PubChem CID 3240830) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-N-(2-methoxyethyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-N-(2-methoxyethyl)-4-oxophthalazine-1-carboxamide
PubChem CID3240830
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name3-(4-ethoxyphenyl)-N-(2-methoxyethyl)-4-oxophthalazine-1-carboxamide
SMILESCCOc1ccc(-n2nc(C(=O)NCCOC)c3ccccc3c2=O)cc1
InChIInChI=1S/C20H21N3O4/c1-3-27-15-10-8-14(9-11-15)23-20(25)17-7-5-4-6-16(17)18(22-23)19(24)21-12-13-26-2/h4-11H,3,12-13H2,1-2H3,(H,21,24)
InChIKeyVENBXPNYXXCRSZ-UHFFFAOYSA-N
XLogP2.16
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-N-(2-methoxyethyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-(4-ethoxyphenyl)-N-(2-methoxyethyl)-4-oxophthalazine-1-carboxamide (CID 3240830) is 3-(4-ethoxyphenyl)-N-(2-methoxyethyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-(4-ethoxyphenyl)-N-(2-methoxyethyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-(4-ethoxyphenyl)-N-(2-methoxyethyl)-4-oxophthalazine-1-carboxamide is CCOc1ccc(-n2nc(C(=O)NCCOC)c3ccccc3c2=O)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-N-(2-methoxyethyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is VENBXPNYXXCRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-3-27-15-10-8-14(9-11-15)23-20(25)17-7-5-4-6-16(17)18(22-23)19(24)21-12-13-26-2/h4-11H,3,12-13H2,1-2H3,(H,21,24).
What are the key properties of 3-(4-ethoxyphenyl)-N-(2-methoxyethyl)-4-oxophthalazine-1-carboxamide?
3-(4-ethoxyphenyl)-N-(2-methoxyethyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 367.41 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-N-(2-methoxyethyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 3240830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).