N-[2-[butyl(ethyl)amino]ethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide

C25H32N4O4 — CID 4100015

IUPACN-[2-[butyl(ethyl)amino]ethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCCCCN(CC)CCNC(=O)c1nn(-c2ccc(OC)cc2OC)c(=O)c2ccccc12
InChIInChI=1S/C25H32N4O4/c1-5-7-15-28(6-2)16-14-26-24(30)23-19-10-8-9-11-20(19)25(31)29(27-23)21-13-12-18(32-3)17-22(21)33-4/h8-13,17H,5-7,14-16H2,1-4H3,(H,26,30)
InChIKeyYAIGHSOKJKTZEY-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.25
Rot. Bonds11

About N-[2-[butyl(ethyl)amino]ethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide

N-[2-[butyl(ethyl)amino]ethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide (PubChem CID 4100015) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[2-[butyl(ethyl)amino]ethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[butyl(ethyl)amino]ethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide
PubChem CID4100015
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC NameN-[2-[butyl(ethyl)amino]ethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCCCCN(CC)CCNC(=O)c1nn(-c2ccc(OC)cc2OC)c(=O)c2ccccc12
InChIInChI=1S/C25H32N4O4/c1-5-7-15-28(6-2)16-14-26-24(30)23-19-10-8-9-11-20(19)25(31)29(27-23)21-13-12-18(32-3)17-22(21)33-4/h8-13,17H,5-7,14-16H2,1-4H3,(H,26,30)
InChIKeyYAIGHSOKJKTZEY-UHFFFAOYSA-N
XLogP3.25
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-4-oxophthalazine-1-carboxamide
CID 3450105
3-(2,4-dimethoxyphenyl)-4-oxo-N-(2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide
CID 20970831
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
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-[3-(4-methylpiperidin-1-yl)propylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 22334006
3-(2,4-dimethoxyphenyl)-N-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 92503999
N-[3-(N-ethylanilino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 4090836
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
N-[4-(diethylamino)butyl]-4-hydroxy-1-(2-methoxyphenyl)-6-oxopyridazine-3-carboxamide
CID 108785323

Frequently Asked Questions

What is the IUPAC name of N-[2-[butyl(ethyl)amino]ethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[2-[butyl(ethyl)amino]ethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide (CID 4100015) is N-[2-[butyl(ethyl)amino]ethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[2-[butyl(ethyl)amino]ethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[2-[butyl(ethyl)amino]ethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide is CCCCN(CC)CCNC(=O)c1nn(-c2ccc(OC)cc2OC)c(=O)c2ccccc12.
What is the InChIKey of N-[2-[butyl(ethyl)amino]ethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is YAIGHSOKJKTZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-5-7-15-28(6-2)16-14-26-24(30)23-19-10-8-9-11-20(19)25(31)29(27-23)21-13-12-18(32-3)17-22(21)33-4/h8-13,17H,5-7,14-16H2,1-4H3,(H,26,30).
What are the key properties of N-[2-[butyl(ethyl)amino]ethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide?
N-[2-[butyl(ethyl)amino]ethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 3.25, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[butyl(ethyl)amino]ethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 4100015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).