2-ethoxy-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide

C24H22N4O3 — CID 121049530

IUPAC2-ethoxy-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide
SMILESCCOc1ccccc1C(=O)NCc1nn(Cc2cccnc2)c(=O)c2ccccc12
InChIInChI=1S/C24H22N4O3/c1-2-31-22-12-6-5-11-20(22)23(29)26-15-21-18-9-3-4-10-19(18)24(30)28(27-21)16-17-8-7-13-25-14-17/h3-14H,2,15-16H2,1H3,(H,26,29)
InChIKeyCYKWZXZRISXTDU-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.17
Rot. Bonds7

About 2-ethoxy-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide

2-ethoxy-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide (PubChem CID 121049530) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 2-ethoxy-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name2-ethoxy-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide
PubChem CID121049530
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name2-ethoxy-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide
SMILESCCOc1ccccc1C(=O)NCc1nn(Cc2cccnc2)c(=O)c2ccccc12
InChIInChI=1S/C24H22N4O3/c1-2-31-22-12-6-5-11-20(22)23(29)26-15-21-18-9-3-4-10-19(18)24(30)28(27-21)16-17-8-7-13-25-14-17/h3-14H,2,15-16H2,1H3,(H,26,29)
InChIKeyCYKWZXZRISXTDU-UHFFFAOYSA-N
XLogP3.17
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methoxy-1-methyl-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]pyrazole-4-carboxamide
CID 121049658
3,5-dimethyl-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049524
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-2-phenoxyacetamide
CID 121049579
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]furan-2-carboxamide
CID 121049617
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-4-phenylbenzamide
CID 121049574
3,4-dimethyl-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049525
3-methyl-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049522
5-bromo-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]pyridine-3-carboxamide
CID 121049488
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-4-propan-2-yloxybenzamide
CID 121049532
1-[(4-methoxyphenyl)methyl]-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049733
1-(2,3-dimethoxyphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049726
2-(1,2-benzoxazol-3-yl)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide
CID 121049468

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide?
The IUPAC name of 2-ethoxy-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide (CID 121049530) is 2-ethoxy-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide.
What is the SMILES notation for 2-ethoxy-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide?
The canonical SMILES for 2-ethoxy-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide is CCOc1ccccc1C(=O)NCc1nn(Cc2cccnc2)c(=O)c2ccccc12.
What is the InChIKey of 2-ethoxy-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide?
The InChIKey is CYKWZXZRISXTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-2-31-22-12-6-5-11-20(22)23(29)26-15-21-18-9-3-4-10-19(18)24(30)28(27-21)16-17-8-7-13-25-14-17/h3-14H,2,15-16H2,1H3,(H,26,29).
What are the key properties of 2-ethoxy-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide?
2-ethoxy-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide has a molecular weight of 414.47 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide is sourced from PubChem (CID 121049530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).