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

C26H26N4O3 — CID 121048755

IUPAC1-benzhydryl-3-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]urea
SMILESCOCCn1nc(CNC(=O)NC(c2ccccc2)c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C26H26N4O3/c1-33-17-16-30-25(31)22-15-9-8-14-21(22)23(29-30)18-27-26(32)28-24(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-15,24H,16-18H2,1H3,(H2,27,28,32)
InChIKeyLYFFUBKHDFAGFA-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.63
Rot. Bonds8

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

1-benzhydryl-3-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]urea (PubChem CID 121048755) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 1-benzhydryl-3-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]urea.

Molecular Properties

Compound Name1-benzhydryl-3-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]urea
PubChem CID121048755
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name1-benzhydryl-3-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]urea
SMILESCOCCn1nc(CNC(=O)NC(c2ccccc2)c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C26H26N4O3/c1-33-17-16-30-25(31)22-15-9-8-14-21(22)23(29-30)18-27-26(32)28-24(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-15,24H,16-18H2,1H3,(H2,27,28,32)
InChIKeyLYFFUBKHDFAGFA-UHFFFAOYSA-N
XLogP3.63
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-methylpropanamide
CID 121048510
1-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-3-(2-phenoxyethyl)urea
CID 121048443
N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-2-phenoxyacetamide
CID 121048595
N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-4-oxo-4-phenylbutanamide
CID 121048455
1-cyclohexyl-3-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]urea
CID 121048720
N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]cyclopropanecarboxamide
CID 121048517
methyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylcarbamoyl]benzoate
CID 121048641
ethyl 2-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methylamino]-2-oxoacetate
CID 121048529
1-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 121048747
N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]furan-2-carboxamide
CID 121048633
5-bromo-2-chloro-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]benzamide
CID 121048573

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]urea?
The IUPAC name of 1-benzhydryl-3-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]urea (CID 121048755) is 1-benzhydryl-3-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]urea.
What is the SMILES notation for 1-benzhydryl-3-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]urea?
The canonical SMILES for 1-benzhydryl-3-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]urea is COCCn1nc(CNC(=O)NC(c2ccccc2)c2ccccc2)c2ccccc2c1=O.
What is the InChIKey of 1-benzhydryl-3-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]urea?
The InChIKey is LYFFUBKHDFAGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-33-17-16-30-25(31)22-15-9-8-14-21(22)23(29-30)18-27-26(32)28-24(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-15,24H,16-18H2,1H3,(H2,27,28,32).
What are the key properties of 1-benzhydryl-3-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]urea?
1-benzhydryl-3-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]urea has a molecular weight of 442.52 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]urea is sourced from PubChem (CID 121048755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).