1-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-3-(2-phenoxyethyl)urea

C21H24N4O4 — CID 121048443

IUPAC1-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-3-(2-phenoxyethyl)urea
SMILESCOCCn1nc(CNC(=O)NCCOc2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C21H24N4O4/c1-28-14-12-25-20(26)18-10-6-5-9-17(18)19(24-25)15-23-21(27)22-11-13-29-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3,(H2,22,23,27)
InChIKeyYHFDMOJJUSUXPE-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.92
Rot. Bonds9

About 1-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-3-(2-phenoxyethyl)urea

1-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-3-(2-phenoxyethyl)urea (PubChem CID 121048443) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 1-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-3-(2-phenoxyethyl)urea.

Molecular Properties

Compound Name1-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-3-(2-phenoxyethyl)urea
PubChem CID121048443
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name1-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-3-(2-phenoxyethyl)urea
SMILESCOCCn1nc(CNC(=O)NCCOc2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C21H24N4O4/c1-28-14-12-25-20(26)18-10-6-5-9-17(18)19(24-25)15-23-21(27)22-11-13-29-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3,(H2,22,23,27)
InChIKeyYHFDMOJJUSUXPE-UHFFFAOYSA-N
XLogP1.92
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.92
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

1-benzyl-3-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]urea
CID 121048741
N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-2-phenoxyacetamide
CID 121048595
1-[(3-methyl-4-oxophthalazin-1-yl)methyl]-3-(2-phenoxyethyl)urea
CID 90489843
1-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 121048747
1-benzhydryl-3-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]urea
CID 121048755
1-cyclohexyl-3-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]urea
CID 121048720
N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-2-methylpropanamide
CID 121048510
N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-4-oxo-4-phenylbutanamide
CID 121048455
methyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylcarbamoyl]benzoate
CID 121048641
N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]cyclopropanecarboxamide
CID 121048517
ethyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylamino]-2-oxoacetate
CID 121048529
N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]furan-2-carboxamide
CID 121048633

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-3-(2-phenoxyethyl)urea?
The IUPAC name of 1-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-3-(2-phenoxyethyl)urea (CID 121048443) is 1-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-3-(2-phenoxyethyl)urea.
What is the SMILES notation for 1-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-3-(2-phenoxyethyl)urea?
The canonical SMILES for 1-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-3-(2-phenoxyethyl)urea is COCCn1nc(CNC(=O)NCCOc2ccccc2)c2ccccc2c1=O.
What is the InChIKey of 1-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-3-(2-phenoxyethyl)urea?
The InChIKey is YHFDMOJJUSUXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-28-14-12-25-20(26)18-10-6-5-9-17(18)19(24-25)15-23-21(27)22-11-13-29-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3,(H2,22,23,27).
What are the key properties of 1-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-3-(2-phenoxyethyl)urea?
1-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-3-(2-phenoxyethyl)urea has a molecular weight of 396.45 g/mol, XLogP of 1.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-3-(2-phenoxyethyl)urea is sourced from PubChem (CID 121048443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).