2-(3,4-dimethoxyphenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide

C22H21N3O4 — CID 121048942

IUPAC2-(3,4-dimethoxyphenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide
SMILESC#CCn1nc(CNC(=O)Cc2ccc(OC)c(OC)c2)c2ccccc2c1=O
InChIInChI=1S/C22H21N3O4/c1-4-11-25-22(27)17-8-6-5-7-16(17)18(24-25)14-23-21(26)13-15-9-10-19(28-2)20(12-15)29-3/h1,5-10,12H,11,13-14H2,2-3H3,(H,23,26)
InChIKeyGSXHTSKPNIGPJE-UHFFFAOYSA-N
MW391.43 g/mol
LogP1.91
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide

2-(3,4-dimethoxyphenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide (PubChem CID 121048942) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide
PubChem CID121048942
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide
SMILESC#CCn1nc(CNC(=O)Cc2ccc(OC)c(OC)c2)c2ccccc2c1=O
InChIInChI=1S/C22H21N3O4/c1-4-11-25-22(27)17-8-6-5-7-16(17)18(24-25)14-23-21(26)13-15-9-10-19(28-2)20(12-15)29-3/h1,5-10,12H,11,13-14H2,2-3H3,(H,23,26)
InChIKeyGSXHTSKPNIGPJE-UHFFFAOYSA-N
XLogP1.91
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 121049064
3-methoxy-1-methyl-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]pyrazole-4-carboxamide
CID 121049002
2-(4-methoxyphenyl)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]acetamide
CID 90490498
2-(3,4-dimethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 9483239
N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-4-pyrrol-1-ylbenzamide
CID 121048778
2-chloro-4-fluoro-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide
CID 121048991
4-(imidazol-1-ylmethyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide
CID 121048797
1-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea
CID 121048770
1-(4-ethoxyphenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea
CID 121049060
2-(3,4-dimethoxyphenyl)-N-[(4-pyrrol-1-ylphenyl)methyl]acetamide
CID 5300696
1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-thiophen-2-ylurea
CID 121049062
2-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9242490

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide (CID 121048942) is 2-(3,4-dimethoxyphenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide is C#CCn1nc(CNC(=O)Cc2ccc(OC)c(OC)c2)c2ccccc2c1=O.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide?
The InChIKey is GSXHTSKPNIGPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-4-11-25-22(27)17-8-6-5-7-16(17)18(24-25)14-23-21(26)13-15-9-10-19(28-2)20(12-15)29-3/h1,5-10,12H,11,13-14H2,2-3H3,(H,23,26).
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide?
2-(3,4-dimethoxyphenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide has a molecular weight of 391.43 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide is sourced from PubChem (CID 121048942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).