N'-(2,2-dimethoxyethyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]oxamide

C15H18N4O5 — CID 27440534

IUPACN'-(2,2-dimethoxyethyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]oxamide
SMILESCOC(CNC(=O)C(=O)NCc1n[nH]c(=O)c2ccccc12)OC
InChIInChI=1S/C15H18N4O5/c1-23-12(24-2)8-17-15(22)14(21)16-7-11-9-5-3-4-6-10(9)13(20)19-18-11/h3-6,12H,7-8H2,1-2H3,(H,16,21)(H,17,22)(H,19,20)
InChIKeyXGFPKKVYVDWDIJ-UHFFFAOYSA-N
MW334.33 g/mol
LogP-0.73
Rot. Bonds6

About N'-(2,2-dimethoxyethyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]oxamide

N'-(2,2-dimethoxyethyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]oxamide (PubChem CID 27440534) has the molecular formula C15H18N4O5 and a molecular weight of 334.33 g/mol. Its IUPAC name is N'-(2,2-dimethoxyethyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]oxamide.

Molecular Properties

Compound NameN'-(2,2-dimethoxyethyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]oxamide
PubChem CID27440534
Molecular FormulaC15H18N4O5
Molecular Weight334.33 g/mol
Exact Mass334.13
IUPAC NameN'-(2,2-dimethoxyethyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]oxamide
SMILESCOC(CNC(=O)C(=O)NCc1n[nH]c(=O)c2ccccc12)OC
InChIInChI=1S/C15H18N4O5/c1-23-12(24-2)8-17-15(22)14(21)16-7-11-9-5-3-4-6-10(9)13(20)19-18-11/h3-6,12H,7-8H2,1-2H3,(H,16,21)(H,17,22)(H,19,20)
InChIKeyXGFPKKVYVDWDIJ-UHFFFAOYSA-N
XLogP-0.73
TPSA122.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N'-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(pyridin-4-ylmethyl)oxamide
CID 18567098
N',N'-bis(2-methoxyethyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]oxamide
CID 43996590
(2R)-2-chloro-N-[(4-oxo-3H-phthalazin-1-yl)methyl]propanamide
CID 7626374
N'-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)oxamide
CID 27568019
2-(2-methoxyphenyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide
CID 110734356
N'-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(thiophen-2-ylmethyl)oxamide
CID 18567084
2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxo-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide
CID 43996606
2-(2-methylphenyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide
CID 110734350
N'-[5-(diethylamino)pentan-2-yl]-N-[(4-oxo-3H-phthalazin-1-yl)methyl]oxamide
CID 43996617
1-(2,2-dimethylpropyl)-3-[(4-oxo-3H-phthalazin-1-yl)methyl]urea
CID 110749124
N-[(4-oxo-3H-phthalazin-1-yl)methyl]-4-propan-2-yloxybenzamide
CID 7185885
N-[(4-oxo-3H-phthalazin-1-yl)methyl]cyclopropanecarboxamide
CID 6852112

Frequently Asked Questions

What is the IUPAC name of N'-(2,2-dimethoxyethyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]oxamide?
The IUPAC name of N'-(2,2-dimethoxyethyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]oxamide (CID 27440534) is N'-(2,2-dimethoxyethyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]oxamide.
What is the SMILES notation for N'-(2,2-dimethoxyethyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]oxamide?
The canonical SMILES for N'-(2,2-dimethoxyethyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]oxamide is COC(CNC(=O)C(=O)NCc1n[nH]c(=O)c2ccccc12)OC.
What is the InChIKey of N'-(2,2-dimethoxyethyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]oxamide?
The InChIKey is XGFPKKVYVDWDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O5/c1-23-12(24-2)8-17-15(22)14(21)16-7-11-9-5-3-4-6-10(9)13(20)19-18-11/h3-6,12H,7-8H2,1-2H3,(H,16,21)(H,17,22)(H,19,20).
What are the key properties of N'-(2,2-dimethoxyethyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]oxamide?
N'-(2,2-dimethoxyethyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]oxamide has a molecular weight of 334.33 g/mol, XLogP of -0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,2-dimethoxyethyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]oxamide is sourced from PubChem (CID 27440534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).