diethyl-[3-[[3-(3-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]propyl]azanium

C23H29N4O3+ — CID 3362601

IUPACdiethyl-[3-[[3-(3-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]propyl]azanium
SMILESCC[NH+](CC)CCCNC(=O)c1nn(-c2cccc(OC)c2)c(=O)c2ccccc12
InChIInChI=1S/C23H28N4O3/c1-4-26(5-2)15-9-14-24-22(28)21-19-12-6-7-13-20(19)23(29)27(25-21)17-10-8-11-18(16-17)30-3/h6-8,10-13,16H,4-5,9,14-15H2,1-3H3,(H,24,28)/p+1
InChIKeyCWEDDYXWDQLOEL-UHFFFAOYSA-O
MW409.51 g/mol
LogP1.44
Rot. Bonds9

About diethyl-[3-[[3-(3-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]propyl]azanium

diethyl-[3-[[3-(3-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]propyl]azanium (PubChem CID 3362601) has the molecular formula C23H29N4O3+ and a molecular weight of 409.51 g/mol. Its IUPAC name is diethyl-[3-[[3-(3-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]propyl]azanium.

Molecular Properties

Compound Namediethyl-[3-[[3-(3-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]propyl]azanium
PubChem CID3362601
Molecular FormulaC23H29N4O3+
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Namediethyl-[3-[[3-(3-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]propyl]azanium
SMILESCC[NH+](CC)CCCNC(=O)c1nn(-c2cccc(OC)c2)c(=O)c2ccccc12
InChIInChI=1S/C23H28N4O3/c1-4-26(5-2)15-9-14-24-22(28)21-19-12-6-7-13-20(19)23(29)27(25-21)17-10-8-11-18(16-17)30-3/h6-8,10-13,16H,4-5,9,14-15H2,1-3H3,(H,24,28)/p+1
InChIKeyCWEDDYXWDQLOEL-UHFFFAOYSA-O
XLogP1.44
TPSA77.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(N-ethylanilino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 4090836
benzyl-ethyl-[3-[[3-(2-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]propyl]azanium
CID 4090991
butyl-[2-[[3-(4-ethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]ethyl]-ethylazanium
CID 3497730
4-oxo-N-pentyl-3-phenylphthalazine-1-carboxamide
CID 7779349
3-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-oxophthalazine-1-carboxamide
CID 3525076
3-(3-methoxyphenyl)-4-oxo-N-(3,4,5-trimethoxyphenyl)phthalazine-1-carboxamide
CID 20970744
3-(3-methoxyphenyl)-4-oxo-N-(4-phenoxyphenyl)phthalazine-1-carboxamide
CID 3513203
3-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-4-oxophthalazine-1-carboxamide
CID 3450105
N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 3367121
N-[3-(N-ethyl-3-methylanilino)propyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 4670306
methyl 2-[[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate
CID 4249551
3-(3,5-dimethoxyphenyl)-N-[3-(2-ethylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide
CID 20970836

Frequently Asked Questions

What is the IUPAC name of diethyl-[3-[[3-(3-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]propyl]azanium?
The IUPAC name of diethyl-[3-[[3-(3-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]propyl]azanium (CID 3362601) is diethyl-[3-[[3-(3-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]propyl]azanium.
What is the SMILES notation for diethyl-[3-[[3-(3-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]propyl]azanium?
The canonical SMILES for diethyl-[3-[[3-(3-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]propyl]azanium is CC[NH+](CC)CCCNC(=O)c1nn(-c2cccc(OC)c2)c(=O)c2ccccc12.
What is the InChIKey of diethyl-[3-[[3-(3-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]propyl]azanium?
The InChIKey is CWEDDYXWDQLOEL-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28N4O3/c1-4-26(5-2)15-9-14-24-22(28)21-19-12-6-7-13-20(19)23(29)27(25-21)17-10-8-11-18(16-17)30-3/h6-8,10-13,16H,4-5,9,14-15H2,1-3H3,(H,24,28)/p+1.
What are the key properties of diethyl-[3-[[3-(3-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]propyl]azanium?
diethyl-[3-[[3-(3-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]propyl]azanium has a molecular weight of 409.51 g/mol, XLogP of 1.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[3-[[3-(3-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]propyl]azanium is sourced from PubChem (CID 3362601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).