4-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzamide

C17H14N4O4 — CID 18162052

IUPAC4-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1
InChIInChI=1S/C17H14N4O4/c18-15(23)10-5-7-11(8-6-10)19-14(22)9-21-17(25)13-4-2-1-3-12(13)16(24)20-21/h1-8H,9H2,(H2,18,23)(H,19,22)(H,20,24)
InChIKeyDHQBIKXBGJCARB-UHFFFAOYSA-N
MW338.32 g/mol
LogP0.43
Rot. Bonds4

About 4-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzamide

4-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzamide (PubChem CID 18162052) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is 4-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzamide
PubChem CID18162052
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Name4-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1
InChIInChI=1S/C17H14N4O4/c18-15(23)10-5-7-11(8-6-10)19-14(22)9-21-17(25)13-4-2-1-3-12(13)16(24)20-21/h1-8H,9H2,(H2,18,23)(H,19,22)(H,20,24)
InChIKeyDHQBIKXBGJCARB-UHFFFAOYSA-N
XLogP0.43
TPSA127.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(4-ethylphenyl)acetamide
CID 40711272
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(3-iodophenyl)acetamide
CID 26757705
(2-anilino-2-oxoethyl) 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2619355
N-(3-chlorophenyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 9412227
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[4-(4-methoxyanilino)phenyl]acetamide
CID 17477729
N-(3,5-dimethylphenyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 2083338
ethyl 3-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzoate
CID 9228145
3-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]-N-(3-fluorophenyl)benzamide
CID 55886811
N-[4-[[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide
CID 37273272
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(4-methoxy-3-sulfamoylphenyl)acetamide
CID 4845929
N-[3-(diethylaminomethyl)phenyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 38809412
N-[4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]phenyl]-2-methylpropanamide
CID 78804551

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzamide?
The IUPAC name of 4-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzamide (CID 18162052) is 4-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzamide is NC(=O)c1ccc(NC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1.
What is the InChIKey of 4-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzamide?
The InChIKey is DHQBIKXBGJCARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4/c18-15(23)10-5-7-11(8-6-10)19-14(22)9-21-17(25)13-4-2-1-3-12(13)16(24)20-21/h1-8H,9H2,(H2,18,23)(H,19,22)(H,20,24).
What are the key properties of 4-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzamide?
4-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzamide has a molecular weight of 338.32 g/mol, XLogP of 0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzamide is sourced from PubChem (CID 18162052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).