N,N-diethyl-2-[4-[4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]anilino]phthalazin-1-yl]phenoxy]acetamide

C38H40N6O4 — CID 3977497

IUPACN,N-diethyl-2-[4-[4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]anilino]phthalazin-1-yl]phenoxy]acetamide
SMILESCCN(CC)C(=O)COc1ccc(-c2nnc(Nc3ccc(OCC(=O)N4CCN(c5ccccc5)CC4)cc3)c3ccccc23)cc1
InChIInChI=1S/C38H40N6O4/c1-3-42(4-2)35(45)26-47-31-18-14-28(15-19-31)37-33-12-8-9-13-34(33)38(41-40-37)39-29-16-20-32(21-17-29)48-27-36(46)44-24-22-43(23-25-44)30-10-6-5-7-11-30/h5-21H,3-4,22-27H2,1-2H3,(H,39,41)
InChIKeyQEURNCKXBZAMPN-UHFFFAOYSA-N
MW644.78 g/mol
LogP6.02
Rot. Bonds12

About N,N-diethyl-2-[4-[4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]anilino]phthalazin-1-yl]phenoxy]acetamide

N,N-diethyl-2-[4-[4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]anilino]phthalazin-1-yl]phenoxy]acetamide (PubChem CID 3977497) has the molecular formula C38H40N6O4 and a molecular weight of 644.78 g/mol. Its IUPAC name is N,N-diethyl-2-[4-[4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]anilino]phthalazin-1-yl]phenoxy]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[4-[4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]anilino]phthalazin-1-yl]phenoxy]acetamide
PubChem CID3977497
Molecular FormulaC38H40N6O4
Molecular Weight644.78 g/mol
Exact Mass644.31
IUPAC NameN,N-diethyl-2-[4-[4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]anilino]phthalazin-1-yl]phenoxy]acetamide
SMILESCCN(CC)C(=O)COc1ccc(-c2nnc(Nc3ccc(OCC(=O)N4CCN(c5ccccc5)CC4)cc3)c3ccccc23)cc1
InChIInChI=1S/C38H40N6O4/c1-3-42(4-2)35(45)26-47-31-18-14-28(15-19-31)37-33-12-8-9-13-34(33)38(41-40-37)39-29-16-20-32(21-17-29)48-27-36(46)44-24-22-43(23-25-44)30-10-6-5-7-11-30/h5-21H,3-4,22-27H2,1-2H3,(H,39,41)
InChIKeyQEURNCKXBZAMPN-UHFFFAOYSA-N
XLogP6.02
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.78
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[4-(4-methylanilino)phthalazin-1-yl]phenoxy]-1-piperidin-1-ylethanone
CID 6406985
4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzaldehyde
CID 2215551
2-phenoxy-1-[4-(4-phenoxyphenyl)piperazin-1-yl]ethanone
CID 113079212
1-[4-(4-ethylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 113075907
N-methyl-N-[[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]methyl]methanesulfonamide
CID 21173908
N-(3,5-dimethylphenyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide
CID 4010850
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-ethoxybenzoate
CID 17447126
2-phenoxy-1-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]ethanone
CID 113077730
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 8866833
2-(2-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 823385
1-(4-ethoxyphenyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea
CID 51129471
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4-[4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]anilino]phthalazin-1-yl]phenoxy]acetamide?
The IUPAC name of N,N-diethyl-2-[4-[4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]anilino]phthalazin-1-yl]phenoxy]acetamide (CID 3977497) is N,N-diethyl-2-[4-[4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]anilino]phthalazin-1-yl]phenoxy]acetamide.
What is the SMILES notation for N,N-diethyl-2-[4-[4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]anilino]phthalazin-1-yl]phenoxy]acetamide?
The canonical SMILES for N,N-diethyl-2-[4-[4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]anilino]phthalazin-1-yl]phenoxy]acetamide is CCN(CC)C(=O)COc1ccc(-c2nnc(Nc3ccc(OCC(=O)N4CCN(c5ccccc5)CC4)cc3)c3ccccc23)cc1.
What is the InChIKey of N,N-diethyl-2-[4-[4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]anilino]phthalazin-1-yl]phenoxy]acetamide?
The InChIKey is QEURNCKXBZAMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N6O4/c1-3-42(4-2)35(45)26-47-31-18-14-28(15-19-31)37-33-12-8-9-13-34(33)38(41-40-37)39-29-16-20-32(21-17-29)48-27-36(46)44-24-22-43(23-25-44)30-10-6-5-7-11-30/h5-21H,3-4,22-27H2,1-2H3,(H,39,41).
What are the key properties of N,N-diethyl-2-[4-[4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]anilino]phthalazin-1-yl]phenoxy]acetamide?
N,N-diethyl-2-[4-[4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]anilino]phthalazin-1-yl]phenoxy]acetamide has a molecular weight of 644.78 g/mol, XLogP of 6.02, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4-[4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]anilino]phthalazin-1-yl]phenoxy]acetamide is sourced from PubChem (CID 3977497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).