4-oxo-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3-phenylphthalazine-1-carboxamide

C21H22N4O3 — CID 8733517

IUPAC4-oxo-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3-phenylphthalazine-1-carboxamide
SMILESCCCNC(=O)[C@@H](C)NC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C21H22N4O3/c1-3-13-22-19(26)14(2)23-20(27)18-16-11-7-8-12-17(16)21(28)25(24-18)15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3,(H,22,26)(H,23,27)/t14-/m1/s1
InChIKeyYJHXFGZPMWZGAD-CQSZACIVSA-N
MW378.43 g/mol
LogP2.03
Rot. Bonds6

About 4-oxo-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3-phenylphthalazine-1-carboxamide

4-oxo-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3-phenylphthalazine-1-carboxamide (PubChem CID 8733517) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-oxo-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3-phenylphthalazine-1-carboxamide.

Molecular Properties

Compound Name4-oxo-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3-phenylphthalazine-1-carboxamide
PubChem CID8733517
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name4-oxo-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3-phenylphthalazine-1-carboxamide
SMILESCCCNC(=O)[C@@H](C)NC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C21H22N4O3/c1-3-13-22-19(26)14(2)23-20(27)18-16-11-7-8-12-17(16)21(28)25(24-18)15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3,(H,22,26)(H,23,27)/t14-/m1/s1
InChIKeyYJHXFGZPMWZGAD-CQSZACIVSA-N
XLogP2.03
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-oxo-N-pentyl-3-phenylphthalazine-1-carboxamide
CID 7779349
N-(3-methylbutyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 2409947
4-oxo-3-phenyl-N-(1-phenylethyl)phthalazine-1-carboxamide
CID 78583454
4-oxo-3-phenyl-N-[3-(1-phenylethoxy)propyl]phthalazine-1-carboxamide
CID 24583740
4-oxo-3-phenyl-N-[(2S)-2-phenylbutyl]phthalazine-1-carboxamide
CID 27862617
4-oxo-3-phenyl-N-(1-pyridin-4-ylethyl)phthalazine-1-carboxamide
CID 51148760
N-[(2-methylphenyl)methyl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 9104456
N-[(1R)-2-(dimethylamino)-1-phenylethyl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 8936937
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 40666872
N-ethyl-4-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-phenylphthalazine-1-carboxamide
CID 51157073
N',N'-dimethyl-4-oxo-3-phenylphthalazine-1-carbohydrazide
CID 9163904
N-[2-(2,6-dimethylphenoxy)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 55724601

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3-phenylphthalazine-1-carboxamide?
The IUPAC name of 4-oxo-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3-phenylphthalazine-1-carboxamide (CID 8733517) is 4-oxo-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3-phenylphthalazine-1-carboxamide.
What is the SMILES notation for 4-oxo-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3-phenylphthalazine-1-carboxamide?
The canonical SMILES for 4-oxo-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3-phenylphthalazine-1-carboxamide is CCCNC(=O)[C@@H](C)NC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 4-oxo-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3-phenylphthalazine-1-carboxamide?
The InChIKey is YJHXFGZPMWZGAD-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-3-13-22-19(26)14(2)23-20(27)18-16-11-7-8-12-17(16)21(28)25(24-18)15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3,(H,22,26)(H,23,27)/t14-/m1/s1.
What are the key properties of 4-oxo-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3-phenylphthalazine-1-carboxamide?
4-oxo-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3-phenylphthalazine-1-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3-phenylphthalazine-1-carboxamide is sourced from PubChem (CID 8733517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).