1-(4-ethoxyphenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea

C21H20N4O3 — CID 121049060

IUPAC1-(4-ethoxyphenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea
SMILESC#CCn1nc(CNC(=O)Nc2ccc(OCC)cc2)c2ccccc2c1=O
InChIInChI=1S/C21H20N4O3/c1-3-13-25-20(26)18-8-6-5-7-17(18)19(24-25)14-22-21(27)23-15-9-11-16(12-10-15)28-4-2/h1,5-12H,4,13-14H2,2H3,(H2,22,23,27)
InChIKeyPUICITKETFNQBA-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.75
Rot. Bonds6

About 1-(4-ethoxyphenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea

1-(4-ethoxyphenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea (PubChem CID 121049060) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea
PubChem CID121049060
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name1-(4-ethoxyphenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea
SMILESC#CCn1nc(CNC(=O)Nc2ccc(OCC)cc2)c2ccccc2c1=O
InChIInChI=1S/C21H20N4O3/c1-3-13-25-20(26)18-8-6-5-7-17(18)19(24-25)14-22-21(27)23-15-9-11-16(12-10-15)28-4-2/h1,5-12H,4,13-14H2,2H3,(H2,22,23,27)
InChIKeyPUICITKETFNQBA-UHFFFAOYSA-N
XLogP2.75
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 121049064
1-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea
CID 121048770
1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-thiophen-2-ylurea
CID 121049062
1-(4-butoxyphenyl)-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049418
tert-butyl N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]carbamate
CID 121049046
2-(4-ethoxyphenoxy)-N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]acetamide
CID 90490491
3-methoxy-1-methyl-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]pyrazole-4-carboxamide
CID 121049002
2-(3,4-dimethoxyphenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide
CID 121048942
N-(4-ethoxyphenyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 7578327
N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-4-pyrrol-1-ylbenzamide
CID 121048778
1-(4-fluorophenyl)-3-[(3-methyl-4-oxophthalazin-1-yl)methyl]urea
CID 90490062
N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 121049017

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea (CID 121049060) is 1-(4-ethoxyphenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea is C#CCn1nc(CNC(=O)Nc2ccc(OCC)cc2)c2ccccc2c1=O.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea?
The InChIKey is PUICITKETFNQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-3-13-25-20(26)18-8-6-5-7-17(18)19(24-25)14-22-21(27)23-15-9-11-16(12-10-15)28-4-2/h1,5-12H,4,13-14H2,2H3,(H2,22,23,27).
What are the key properties of 1-(4-ethoxyphenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea?
1-(4-ethoxyphenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea has a molecular weight of 376.42 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea is sourced from PubChem (CID 121049060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).