N-(2-cyanoethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(4-ethoxyphenyl)propanamide

C22H22N4O4 — CID 56534575

IUPACN-(2-cyanoethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(4-ethoxyphenyl)propanamide
SMILESCCOc1ccc(N(CCC#N)C(=O)CCn2[nH]c(=O)c3ccccc3c2=O)cc1
InChIInChI=1S/C22H22N4O4/c1-2-30-17-10-8-16(9-11-17)25(14-5-13-23)20(27)12-15-26-22(29)19-7-4-3-6-18(19)21(28)24-26/h3-4,6-11H,2,5,12,14-15H2,1H3,(H,24,28)
InChIKeyVBMMSQVPBQONIJ-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.43
Rot. Bonds8

About N-(2-cyanoethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(4-ethoxyphenyl)propanamide

N-(2-cyanoethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(4-ethoxyphenyl)propanamide (PubChem CID 56534575) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(4-ethoxyphenyl)propanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(4-ethoxyphenyl)propanamide
PubChem CID56534575
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC NameN-(2-cyanoethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(4-ethoxyphenyl)propanamide
SMILESCCOc1ccc(N(CCC#N)C(=O)CCn2[nH]c(=O)c3ccccc3c2=O)cc1
InChIInChI=1S/C22H22N4O4/c1-2-30-17-10-8-16(9-11-17)25(14-5-13-23)20(27)12-15-26-22(29)19-7-4-3-6-18(19)21(28)24-26/h3-4,6-11H,2,5,12,14-15H2,1H3,(H,24,28)
InChIKeyVBMMSQVPBQONIJ-UHFFFAOYSA-N
XLogP2.43
TPSA108.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-phenylpropanamide
CID 55380970
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55325550
1-benzyl-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-oxopyridine-3-carboxamide
CID 56572502
N-(2-cyanoethyl)-3-(2,4-dimethylphenyl)-N-(4-ethoxyphenyl)propanamide
CID 56534475
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(4-propan-2-ylphenoxy)propanamide
CID 56572588
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(1-phenylbenzimidazol-2-yl)propanamide
CID 56534481
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 56534565
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-(N-ethyl-4-fluoroanilino)acetamide
CID 55446331
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-6-(3-methylphenyl)-2-oxo-1H-pyridine-3-carboxamide
CID 56572555
N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(4-ethoxyphenyl)acetamide
CID 52621407
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetamide
CID 24565043
3-(1,4-dioxo-3H-phthalazin-2-yl)propanoic acid
CID 931527

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(4-ethoxyphenyl)propanamide?
The IUPAC name of N-(2-cyanoethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(4-ethoxyphenyl)propanamide (CID 56534575) is N-(2-cyanoethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(4-ethoxyphenyl)propanamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(4-ethoxyphenyl)propanamide?
The canonical SMILES for N-(2-cyanoethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(4-ethoxyphenyl)propanamide is CCOc1ccc(N(CCC#N)C(=O)CCn2[nH]c(=O)c3ccccc3c2=O)cc1.
What is the InChIKey of N-(2-cyanoethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(4-ethoxyphenyl)propanamide?
The InChIKey is VBMMSQVPBQONIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-2-30-17-10-8-16(9-11-17)25(14-5-13-23)20(27)12-15-26-22(29)19-7-4-3-6-18(19)21(28)24-26/h3-4,6-11H,2,5,12,14-15H2,1H3,(H,24,28).
What are the key properties of N-(2-cyanoethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(4-ethoxyphenyl)propanamide?
N-(2-cyanoethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(4-ethoxyphenyl)propanamide has a molecular weight of 406.44 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(4-ethoxyphenyl)propanamide is sourced from PubChem (CID 56534575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).