3-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide

C19H17ClN4O3 — CID 9403171

IUPAC3-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
SMILESNC(=O)c1nn(CC(=O)NCCc2ccc(Cl)cc2)c(=O)c2ccccc12
InChIInChI=1S/C19H17ClN4O3/c20-13-7-5-12(6-8-13)9-10-22-16(25)11-24-19(27)15-4-2-1-3-14(15)17(23-24)18(21)26/h1-8H,9-11H2,(H2,21,26)(H,22,25)
InChIKeyCAKLWPIXQOVUMI-UHFFFAOYSA-N
MW384.82 g/mol
LogP1.51
Rot. Bonds6

About 3-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide

3-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide (PubChem CID 9403171) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is 3-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
PubChem CID9403171
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC Name3-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
SMILESNC(=O)c1nn(CC(=O)NCCc2ccc(Cl)cc2)c(=O)c2ccccc12
InChIInChI=1S/C19H17ClN4O3/c20-13-7-5-12(6-8-13)9-10-22-16(25)11-24-19(27)15-4-2-1-3-14(15)17(23-24)18(21)26/h1-8H,9-11H2,(H2,21,26)(H,22,25)
InChIKeyCAKLWPIXQOVUMI-UHFFFAOYSA-N
XLogP1.51
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 9402638
N-[2-(4-chlorophenyl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 7694826
3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2394049
N-[2-(4-chlorophenyl)ethyl]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 26516305
3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2365750
N-[2-(4-chlorophenyl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 2078312
N-[2-(4-fluorophenyl)ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 36511322
N-[2-(3-chlorophenyl)ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 51322526
N-[2-(4-chlorophenyl)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 2086576
3-[2-(2-carbamoylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 9399186
3-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 9204419
3-benzyl-4-oxo-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 4797057

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide (CID 9403171) is 3-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide is NC(=O)c1nn(CC(=O)NCCc2ccc(Cl)cc2)c(=O)c2ccccc12.
What is the InChIKey of 3-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The InChIKey is CAKLWPIXQOVUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c20-13-7-5-12(6-8-13)9-10-22-16(25)11-24-19(27)15-4-2-1-3-14(15)17(23-24)18(21)26/h1-8H,9-11H2,(H2,21,26)(H,22,25).
What are the key properties of 3-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
3-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide has a molecular weight of 384.82 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 9403171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).