3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide

C22H20N4O4 — CID 55810844

IUPAC3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)CCn2[nH]c(=O)c3ccccc3c2=O)c1
InChIInChI=1S/C22H20N4O4/c1-3-15-7-6-8-16(13-15)23-19(27)14-25(2)20(28)11-12-26-22(30)18-10-5-4-9-17(18)21(29)24-26/h1,4-10,13H,11-12,14H2,2H3,(H,23,27)(H,24,29)
InChIKeyJWEDRBIWGPBZEQ-UHFFFAOYSA-N
MW404.43 g/mol
LogP1.16
Rot. Bonds6

About 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide

3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide (PubChem CID 55810844) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide
PubChem CID55810844
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)CCn2[nH]c(=O)c3ccccc3c2=O)c1
InChIInChI=1S/C22H20N4O4/c1-3-15-7-6-8-16(13-15)23-19(27)14-25(2)20(28)11-12-26-22(30)18-10-5-4-9-17(18)21(29)24-26/h1,4-10,13H,11-12,14H2,2H3,(H,23,27)(H,24,29)
InChIKeyJWEDRBIWGPBZEQ-UHFFFAOYSA-N
XLogP1.16
TPSA104.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyanophenyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 40671948
3-(2-ethoxyphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide
CID 55811040
N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-2-[4-(2-methylpropyl)phenyl]acetamide
CID 55959084
4-(2,5-dimethylthiophen-3-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-4-oxobutanamide
CID 55960610
N-[2-(3-ethynylanilino)-2-oxoethyl]-N,1-dimethylpyrazole-4-carboxamide
CID 75481972
N-(3,5-difluorophenyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 24530023
N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 51116034
2-[butan-2-yl-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]amino]acetic acid
CID 119955260
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]acetamide
CID 9417067
2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl-propan-2-ylamino]acetic acid
CID 119198107
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-(thiophen-2-ylmethyl)propanamide
CID 18195079
3-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide
CID 55960611

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide?
The IUPAC name of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide (CID 55810844) is 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide.
What is the SMILES notation for 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide?
The canonical SMILES for 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide is C#Cc1cccc(NC(=O)CN(C)C(=O)CCn2[nH]c(=O)c3ccccc3c2=O)c1.
What is the InChIKey of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide?
The InChIKey is JWEDRBIWGPBZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-3-15-7-6-8-16(13-15)23-19(27)14-25(2)20(28)11-12-26-22(30)18-10-5-4-9-17(18)21(29)24-26/h1,4-10,13H,11-12,14H2,2H3,(H,23,27)(H,24,29).
What are the key properties of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide?
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide has a molecular weight of 404.43 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpropanamide is sourced from PubChem (CID 55810844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).