3-(4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]phthalazine-1-carboxamide

C21H22N4O4 — CID 5073112

IUPAC3-(4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]phthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(=O)NC(C)C)c3ccccc3c2=O)cc1
InChIInChI=1S/C21H22N4O4/c1-13(2)23-18(26)12-22-20(27)19-16-6-4-5-7-17(16)21(28)25(24-19)14-8-10-15(29-3)11-9-14/h4-11,13H,12H2,1-3H3,(H,22,27)(H,23,26)
InChIKeyFHBOPCJWOLFADD-UHFFFAOYSA-N
MW394.43 g/mol
LogP1.65
Rot. Bonds6

About 3-(4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]phthalazine-1-carboxamide

3-(4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]phthalazine-1-carboxamide (PubChem CID 5073112) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]phthalazine-1-carboxamide
PubChem CID5073112
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name3-(4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]phthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(=O)NC(C)C)c3ccccc3c2=O)cc1
InChIInChI=1S/C21H22N4O4/c1-13(2)23-18(26)12-22-20(27)19-16-6-4-5-7-17(16)21(28)25(24-19)14-8-10-15(29-3)11-9-14/h4-11,13H,12H2,1-3H3,(H,22,27)(H,23,26)
InChIKeyFHBOPCJWOLFADD-UHFFFAOYSA-N
XLogP1.65
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methoxyphenyl)-2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetamide
CID 758936
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(2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]-2-phenylacetamide
CID 23648315
(2S)-3-(4-acetamidophenyl)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]propanamide
CID 23648323
Antifungal agent 35
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4-[(4-methoxyanilino)methyl]-1(2H)-phthalazinone
CID 1482305
(2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-4-methyl-2-[(3-methylphenyl)formamido]pentanamide
CID 23648310
(2S)-2-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]acetamide
CID 23648312
(2S)-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]propanamide
CID 23648313
(2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]-3-phenylpropanamide
CID 23648316
2-{[3-(2,4-Dimethoxyphenyl)-4-oxo-3,4-dihydrophthalazin-1-YL]formamido}-N-[(furan-2-YL)methyl]acetamide
CID 9551210
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 9419018

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]phthalazine-1-carboxamide?
The IUPAC name of 3-(4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]phthalazine-1-carboxamide (CID 5073112) is 3-(4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]phthalazine-1-carboxamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]phthalazine-1-carboxamide?
The canonical SMILES for 3-(4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]phthalazine-1-carboxamide is COc1ccc(-n2nc(C(=O)NCC(=O)NC(C)C)c3ccccc3c2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]phthalazine-1-carboxamide?
The InChIKey is FHBOPCJWOLFADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-13(2)23-18(26)12-22-20(27)19-16-6-4-5-7-17(16)21(28)25(24-19)14-8-10-15(29-3)11-9-14/h4-11,13H,12H2,1-3H3,(H,22,27)(H,23,26).
What are the key properties of 3-(4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]phthalazine-1-carboxamide?
3-(4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]phthalazine-1-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]phthalazine-1-carboxamide is sourced from PubChem (CID 5073112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).