3-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-4-oxophthalazine-1-carboxamide

C21H23N3O5 — CID 3450105

IUPAC3-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-4-oxophthalazine-1-carboxamide
SMILESCOCCCNC(=O)c1nn(-c2ccc(OC)cc2OC)c(=O)c2ccccc12
InChIInChI=1S/C21H23N3O5/c1-27-12-6-11-22-20(25)19-15-7-4-5-8-16(15)21(26)24(23-19)17-10-9-14(28-2)13-18(17)29-3/h4-5,7-10,13H,6,11-12H2,1-3H3,(H,22,25)
InChIKeyUYPLRABWSSNUJG-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.17
Rot. Bonds8

About 3-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-4-oxophthalazine-1-carboxamide

3-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-4-oxophthalazine-1-carboxamide (PubChem CID 3450105) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-4-oxophthalazine-1-carboxamide
PubChem CID3450105
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name3-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-4-oxophthalazine-1-carboxamide
SMILESCOCCCNC(=O)c1nn(-c2ccc(OC)cc2OC)c(=O)c2ccccc12
InChIInChI=1S/C21H23N3O5/c1-27-12-6-11-22-20(25)19-15-7-4-5-8-16(15)21(26)24(23-19)17-10-9-14(28-2)13-18(17)29-3/h4-5,7-10,13H,6,11-12H2,1-3H3,(H,22,25)
InChIKeyUYPLRABWSSNUJG-UHFFFAOYSA-N
XLogP2.17
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethoxyphenyl)-4-oxo-N-(2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide
CID 20970831
N-[2-[butyl(ethyl)amino]ethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 4100015
3-(2,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-4-oxophthalazine-1-carboxamide
CID 3450101
N-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 22333997
3-(2,4-dimethoxyphenyl)-N-[2-[3-(4-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 22334006
N-(2,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 3503219
N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 22334057
3-(2,4-dimethoxyphenyl)-N-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 92503999
diethyl-[3-[[3-(3-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]propyl]azanium
CID 3362601
2-(2,4-dimethoxyphenyl)-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phthalazin-1-one
CID 22333973
benzyl-ethyl-[3-[[3-(2-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]propyl]azanium
CID 4090991
3-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-1-phenylpyrazole-5-carboxamide
CID 3582112

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-4-oxophthalazine-1-carboxamide (CID 3450105) is 3-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-4-oxophthalazine-1-carboxamide is COCCCNC(=O)c1nn(-c2ccc(OC)cc2OC)c(=O)c2ccccc12.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is UYPLRABWSSNUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-27-12-6-11-22-20(25)19-15-7-4-5-8-16(15)21(26)24(23-19)17-10-9-14(28-2)13-18(17)29-3/h4-5,7-10,13H,6,11-12H2,1-3H3,(H,22,25).
What are the key properties of 3-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-4-oxophthalazine-1-carboxamide?
3-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 397.43 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 3450105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).