3-(4-ethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxophthalazine-1-carboxamide

C26H33N5O3 — CID 20970826

IUPAC3-(4-ethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxophthalazine-1-carboxamide
SMILESCCOc1ccc(-n2nc(C(=O)NCCCN3CCN(CC)CC3)c3ccccc3c2=O)cc1
InChIInChI=1S/C26H33N5O3/c1-3-29-16-18-30(19-17-29)15-7-14-27-25(32)24-22-8-5-6-9-23(22)26(33)31(28-24)20-10-12-21(13-11-20)34-4-2/h5-6,8-13H,3-4,7,14-19H2,1-2H3,(H,27,32)
InChIKeyDORIYWSIZUNTEG-UHFFFAOYSA-N
MW463.58 g/mol
LogP2.54
Rot. Bonds9

About 3-(4-ethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxophthalazine-1-carboxamide

3-(4-ethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxophthalazine-1-carboxamide (PubChem CID 20970826) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxophthalazine-1-carboxamide
PubChem CID20970826
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name3-(4-ethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxophthalazine-1-carboxamide
SMILESCCOc1ccc(-n2nc(C(=O)NCCCN3CCN(CC)CC3)c3ccccc3c2=O)cc1
InChIInChI=1S/C26H33N5O3/c1-3-29-16-18-30(19-17-29)15-7-14-27-25(32)24-22-8-5-6-9-23(22)26(33)31(28-24)20-10-12-21(13-11-20)34-4-2/h5-6,8-13H,3-4,7,14-19H2,1-2H3,(H,27,32)
InChIKeyDORIYWSIZUNTEG-UHFFFAOYSA-N
XLogP2.54
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.54
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-(4-methoxyphenyl)-4-oxo-N-(2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide
CID 20970842
N,3-bis(4-ethoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 20970771
butyl-[2-[[3-(4-ethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]ethyl]-ethylazanium
CID 3497730
3-(4-ethoxyphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxophthalazine-1-carboxamide
CID 4230036
3-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-4-oxophthalazine-1-carboxamide
CID 4053675
4-oxo-N-pentyl-3-phenylphthalazine-1-carboxamide
CID 7779349
3-(4-ethoxyphenyl)-N-(3-fluoro-4-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 3282398
3-(4-ethoxyphenyl)-4-oxo-N-[4-(trifluoromethyl)phenyl]phthalazine-1-carboxamide
CID 3443199
N-[3-(4-ethylpiperazin-1-yl)propyl]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 60553494
3-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-4-oxophthalazine-1-carboxamide
CID 44773550
4-oxo-3-phenyl-N-(1-propylpiperidin-4-yl)phthalazine-1-carboxamide
CID 9264776
1-(4-ethoxyphenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide
CID 23610595

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-(4-ethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxophthalazine-1-carboxamide (CID 20970826) is 3-(4-ethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-(4-ethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-(4-ethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxophthalazine-1-carboxamide is CCOc1ccc(-n2nc(C(=O)NCCCN3CCN(CC)CC3)c3ccccc3c2=O)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxophthalazine-1-carboxamide?
The InChIKey is DORIYWSIZUNTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-3-29-16-18-30(19-17-29)15-7-14-27-25(32)24-22-8-5-6-9-23(22)26(33)31(28-24)20-10-12-21(13-11-20)34-4-2/h5-6,8-13H,3-4,7,14-19H2,1-2H3,(H,27,32).
What are the key properties of 3-(4-ethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxophthalazine-1-carboxamide?
3-(4-ethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxophthalazine-1-carboxamide has a molecular weight of 463.58 g/mol, XLogP of 2.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 20970826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).