5-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylmethoxy-N-pyridazin-4-ylbenzamide

C25H29N5O3 — CID 155519454

IUPAC5-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylmethoxy-N-pyridazin-4-ylbenzamide
SMILESCOCCN1CCN(c2ccc(OCc3ccccc3)c(C(=O)Nc3ccnnc3)c2)CC1
InChIInChI=1S/C25H29N5O3/c1-32-16-15-29-11-13-30(14-12-29)22-7-8-24(33-19-20-5-3-2-4-6-20)23(17-22)25(31)28-21-9-10-26-27-18-21/h2-10,17-18H,11-16,19H2,1H3,(H,26,28,31)
InChIKeyAJKHEQUQNWCJNL-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.08
Rot. Bonds9

About 5-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylmethoxy-N-pyridazin-4-ylbenzamide

5-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylmethoxy-N-pyridazin-4-ylbenzamide (PubChem CID 155519454) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 5-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylmethoxy-N-pyridazin-4-ylbenzamide.

Molecular Properties

Compound Name5-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylmethoxy-N-pyridazin-4-ylbenzamide
PubChem CID155519454
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name5-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylmethoxy-N-pyridazin-4-ylbenzamide
SMILESCOCCN1CCN(c2ccc(OCc3ccccc3)c(C(=O)Nc3ccnnc3)c2)CC1
InChIInChI=1S/C25H29N5O3/c1-32-16-15-29-11-13-30(14-12-29)22-7-8-24(33-19-20-5-3-2-4-6-20)23(17-22)25(31)28-21-9-10-26-27-18-21/h2-10,17-18H,11-16,19H2,1H3,(H,26,28,31)
InChIKeyAJKHEQUQNWCJNL-UHFFFAOYSA-N
XLogP3.08
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

Temanogrel
CID 25177971
5-(4-Methylpiperazin-1-Yl)-2-Phenylmethoxy-~{n}-Pyridin-3-Yl-Benzamide
CID 51357515
N-[3-(2-Methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-yl-ethoxy)-phenyl]-3-trifluoromethyl-benzamide
CID 46833075
N-[3-(2-Methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-yl-ethoxy)-phenyl]-4-trifluoromethyl-benzamide
CID 11503810
4-Fluoro-N-[3-(2-methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)-phenyl]-benzamide
CID 11531941
3-Fluoro-N-[3-(2-methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)-phenyl]-benzamide
CID 11553617
Benzamide, 3-methoxy-N-[3-(1-methyl-1H-pyrazol-5-yl)-4-[2-(4-morpholinyl)ethoxy]phenyl]-
CID 11604525
N-{4-[2-(4-Acetylpiperazin-1-yl)ethoxy]-3-(1-methyl-1H-pyrazol-5-yl)phenyl}-3-fluorobenzamide
CID 11655664
N-{4-[2-(4-Acetylpiperazin-1-yl)ethoxy]-3-(1-methyl-1H-pyrazol-5-yl)phenyl}-3-methoxybenzamide
CID 11698617
1-(3-acetylphenyl)-3-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-(piperidin-1-yl)ethoxy)phenyl)urea
CID 45486697
2,4-Difluoro-N-[3-(2-Methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-yl-ethoxy)-phenyl]-benzamide
CID 46833073
3,4-Difluoro-N-[3-(2-methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-yl-ethoxy)-phenyl]-benzamide
CID 46833076

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylmethoxy-N-pyridazin-4-ylbenzamide?
The IUPAC name of 5-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylmethoxy-N-pyridazin-4-ylbenzamide (CID 155519454) is 5-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylmethoxy-N-pyridazin-4-ylbenzamide.
What is the SMILES notation for 5-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylmethoxy-N-pyridazin-4-ylbenzamide?
The canonical SMILES for 5-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylmethoxy-N-pyridazin-4-ylbenzamide is COCCN1CCN(c2ccc(OCc3ccccc3)c(C(=O)Nc3ccnnc3)c2)CC1.
What is the InChIKey of 5-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylmethoxy-N-pyridazin-4-ylbenzamide?
The InChIKey is AJKHEQUQNWCJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-32-16-15-29-11-13-30(14-12-29)22-7-8-24(33-19-20-5-3-2-4-6-20)23(17-22)25(31)28-21-9-10-26-27-18-21/h2-10,17-18H,11-16,19H2,1H3,(H,26,28,31).
What are the key properties of 5-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylmethoxy-N-pyridazin-4-ylbenzamide?
5-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylmethoxy-N-pyridazin-4-ylbenzamide has a molecular weight of 447.54 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylmethoxy-N-pyridazin-4-ylbenzamide is sourced from PubChem (CID 155519454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).