2-acetamidoethyl 3-benzyl-4-oxophthalazine-1-carboxylate

C20H19N3O4 — CID 2502355

IUPAC2-acetamidoethyl 3-benzyl-4-oxophthalazine-1-carboxylate
SMILESCC(=O)NCCOC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C20H19N3O4/c1-14(24)21-11-12-27-20(26)18-16-9-5-6-10-17(16)19(25)23(22-18)13-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,21,24)
InChIKeyYVZIPHVXTDVSHE-UHFFFAOYSA-N
MW365.39 g/mol
LogP1.74
Rot. Bonds6

About 2-acetamidoethyl 3-benzyl-4-oxophthalazine-1-carboxylate

2-acetamidoethyl 3-benzyl-4-oxophthalazine-1-carboxylate (PubChem CID 2502355) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 2-acetamidoethyl 3-benzyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name2-acetamidoethyl 3-benzyl-4-oxophthalazine-1-carboxylate
PubChem CID2502355
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name2-acetamidoethyl 3-benzyl-4-oxophthalazine-1-carboxylate
SMILESCC(=O)NCCOC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C20H19N3O4/c1-14(24)21-11-12-27-20(26)18-16-9-5-6-10-17(16)19(25)23(22-18)13-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,21,24)
InChIKeyYVZIPHVXTDVSHE-UHFFFAOYSA-N
XLogP1.74
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetamidoethyl 3-benzyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of 2-acetamidoethyl 3-benzyl-4-oxophthalazine-1-carboxylate (CID 2502355) is 2-acetamidoethyl 3-benzyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for 2-acetamidoethyl 3-benzyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for 2-acetamidoethyl 3-benzyl-4-oxophthalazine-1-carboxylate is CC(=O)NCCOC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 2-acetamidoethyl 3-benzyl-4-oxophthalazine-1-carboxylate?
The InChIKey is YVZIPHVXTDVSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-14(24)21-11-12-27-20(26)18-16-9-5-6-10-17(16)19(25)23(22-18)13-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,21,24).
What are the key properties of 2-acetamidoethyl 3-benzyl-4-oxophthalazine-1-carboxylate?
2-acetamidoethyl 3-benzyl-4-oxophthalazine-1-carboxylate has a molecular weight of 365.39 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidoethyl 3-benzyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2502355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).