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

C20H20N4O4 — CID 9204419

IUPAC3-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
SMILESCc1cccc(OCCNC(=O)Cn2nc(C(N)=O)c3ccccc3c2=O)c1
InChIInChI=1S/C20H20N4O4/c1-13-5-4-6-14(11-13)28-10-9-22-17(25)12-24-20(27)16-8-3-2-7-15(16)18(23-24)19(21)26/h2-8,11H,9-10,12H2,1H3,(H2,21,26)(H,22,25)
InChIKeyKSBSHUYEUZKWJO-UHFFFAOYSA-N
MW380.40 g/mol
LogP1.00
Rot. Bonds7

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

3-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide (PubChem CID 9204419) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 3-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
PubChem CID9204419
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name3-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
SMILESCc1cccc(OCCNC(=O)Cn2nc(C(N)=O)c3ccccc3c2=O)c1
InChIInChI=1S/C20H20N4O4/c1-13-5-4-6-14(11-13)28-10-9-22-17(25)12-24-20(27)16-8-3-2-7-15(16)18(23-24)19(21)26/h2-8,11H,9-10,12H2,1H3,(H2,21,26)(H,22,25)
InChIKeyKSBSHUYEUZKWJO-UHFFFAOYSA-N
XLogP1.00
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-methylphenoxy)propyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 24533415
N-[2-(3-methylphenoxy)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 78797116
3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 9402638
3-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 9403171
3-[2-(cycloheptylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 4963609
3-[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 18192278
N-[2-(3-methylphenoxy)ethyl]-2-(3-methylphenyl)acetamide
CID 113099136
3-[2-(2-carbamoylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 9399186
2-(7-acetyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 128968092
2-(4-methyl-2-oxo-1-pyridinyl)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 71968867
2-(5,6-difluorobenzimidazol-1-yl)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 31807275
N-[2-(3-methylphenoxy)ethyl]-2-(1,1,4-trioxo-2H-1λ6,2,3-benzothiadiazin-3-yl)acetamide
CID 75401858

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide (CID 9204419) is 3-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide is Cc1cccc(OCCNC(=O)Cn2nc(C(N)=O)c3ccccc3c2=O)c1.
What is the InChIKey of 3-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The InChIKey is KSBSHUYEUZKWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-13-5-4-6-14(11-13)28-10-9-22-17(25)12-24-20(27)16-8-3-2-7-15(16)18(23-24)19(21)26/h2-8,11H,9-10,12H2,1H3,(H2,21,26)(H,22,25).
What are the key properties of 3-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
3-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide has a molecular weight of 380.40 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 9204419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).