3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]propanamide

C21H23N3O4 — CID 51212481

IUPAC3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]propanamide
SMILESCOc1ccc(C)cc1C(C)NC(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C21H23N3O4/c1-13-8-9-18(28-3)17(12-13)14(2)22-19(25)10-11-24-21(27)16-7-5-4-6-15(16)20(26)23-24/h4-9,12,14H,10-11H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyZISJNKFDSDJZQH-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.27
Rot. Bonds6

About 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]propanamide

3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]propanamide (PubChem CID 51212481) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]propanamide
PubChem CID51212481
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]propanamide
SMILESCOc1ccc(C)cc1C(C)NC(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C21H23N3O4/c1-13-8-9-18(28-3)17(12-13)14(2)22-19(25)10-11-24-21(27)16-7-5-4-6-15(16)20(26)23-24/h4-9,12,14H,10-11H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyZISJNKFDSDJZQH-UHFFFAOYSA-N
XLogP2.27
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(2,5-dimethoxyphenyl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 17478588
2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-3-methylpentanoic acid
CID 119211581
N-[(2S)-butan-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 32684521
(2R)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]propanoic acid
CID 119243859
N-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide
CID 134031392
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(3,4,5-trimethoxyphenyl)propanamide
CID 40723461
N-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 51266851
2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 51246851
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 40671962
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-fluoro-4-methylphenyl)propanamide
CID 40723465
6-[1-(2-methoxy-5-methylphenyl)ethylamino]-6-oxohexanoic acid
CID 60940420
N-benzhydryl-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 27844708

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]propanamide?
The IUPAC name of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]propanamide (CID 51212481) is 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]propanamide.
What is the SMILES notation for 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]propanamide?
The canonical SMILES for 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]propanamide is COc1ccc(C)cc1C(C)NC(=O)CCn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]propanamide?
The InChIKey is ZISJNKFDSDJZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-13-8-9-18(28-3)17(12-13)14(2)22-19(25)10-11-24-21(27)16-7-5-4-6-15(16)20(26)23-24/h4-9,12,14H,10-11H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]propanamide?
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]propanamide has a molecular weight of 381.43 g/mol, XLogP of 2.27, 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-[1-(2-methoxy-5-methylphenyl)ethyl]propanamide is sourced from PubChem (CID 51212481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).