2-[[2-(4-pentylphenoxy)acetyl]-propan-2-ylamino]-N-pyridazin-4-ylacetamide

C22H30N4O3 — CID 155543581

IUPAC2-[[2-(4-pentylphenoxy)acetyl]-propan-2-ylamino]-N-pyridazin-4-ylacetamide
SMILESCCCCCc1ccc(OCC(=O)N(CC(=O)Nc2ccnnc2)C(C)C)cc1
InChIInChI=1S/C22H30N4O3/c1-4-5-6-7-18-8-10-20(11-9-18)29-16-22(28)26(17(2)3)15-21(27)25-19-12-13-23-24-14-19/h8-14,17H,4-7,15-16H2,1-3H3,(H,23,25,27)
InChIKeyXCPILSPLTNVGII-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.46
Rot. Bonds11

About 2-[[2-(4-pentylphenoxy)acetyl]-propan-2-ylamino]-N-pyridazin-4-ylacetamide

2-[[2-(4-pentylphenoxy)acetyl]-propan-2-ylamino]-N-pyridazin-4-ylacetamide (PubChem CID 155543581) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[[2-(4-pentylphenoxy)acetyl]-propan-2-ylamino]-N-pyridazin-4-ylacetamide.

Molecular Properties

Compound Name2-[[2-(4-pentylphenoxy)acetyl]-propan-2-ylamino]-N-pyridazin-4-ylacetamide
PubChem CID155543581
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name2-[[2-(4-pentylphenoxy)acetyl]-propan-2-ylamino]-N-pyridazin-4-ylacetamide
SMILESCCCCCc1ccc(OCC(=O)N(CC(=O)Nc2ccnnc2)C(C)C)cc1
InChIInChI=1S/C22H30N4O3/c1-4-5-6-7-18-8-10-20(11-9-18)29-16-22(28)26(17(2)3)15-21(27)25-19-12-13-23-24-14-19/h8-14,17H,4-7,15-16H2,1-3H3,(H,23,25,27)
InChIKeyXCPILSPLTNVGII-UHFFFAOYSA-N
XLogP3.46
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(4-methylphenoxy)acetyl]-propan-2-ylamino]-N-pyridazin-4-ylacetamide
CID 155517652
2-[[2-(4-ethylphenoxy)acetyl]-propan-2-ylamino]-N-pyridazin-4-ylacetamide
CID 155522148
2-[[2-(4-bromophenoxy)acetyl]-propan-2-ylamino]-N-pyridazin-4-ylacetamide
CID 155523507
2-[[2-(4-methoxyphenoxy)acetyl]-propan-2-ylamino]-N-pyridazin-4-ylacetamide
CID 155527377
2-[[2-[4-(2-hydroxyethyl)phenoxy]acetyl]-propan-2-ylamino]-N-pyridazin-4-ylacetamide
CID 155534328
2-[propan-2-yl-[2-(4-propylphenoxy)acetyl]amino]-N-pyridazin-4-ylacetamide
CID 155535051
2-[propan-2-yl-[2-(4-propylphenoxy)acetyl]amino]-N-pyridin-4-ylacetamide
CID 155538548
2-[[2-(4-ethoxyphenoxy)acetyl]-propan-2-ylamino]-N-pyridazin-4-ylacetamide
CID 155542487
2-[[2-[4-(2-methylpropyl)phenoxy]acetyl]-propan-2-ylamino]-N-pyridazin-4-ylacetamide
CID 155564187
2-[[2-(4-butylphenoxy)acetyl]-propan-2-ylamino]-N-pyridazin-4-ylacetamide
CID 155566562
N-[1-(2-methylbenzyl)-1H-pyrazol-4-yl]-2-phenoxyacetamide
CID 1224540
Methyl 2-[4-[2-oxo-2-[[2-oxo-2-(pyridazin-4-ylamino)ethyl]-propan-2-ylamino]ethoxy]phenyl]acetate
CID 155526910

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-pentylphenoxy)acetyl]-propan-2-ylamino]-N-pyridazin-4-ylacetamide?
The IUPAC name of 2-[[2-(4-pentylphenoxy)acetyl]-propan-2-ylamino]-N-pyridazin-4-ylacetamide (CID 155543581) is 2-[[2-(4-pentylphenoxy)acetyl]-propan-2-ylamino]-N-pyridazin-4-ylacetamide.
What is the SMILES notation for 2-[[2-(4-pentylphenoxy)acetyl]-propan-2-ylamino]-N-pyridazin-4-ylacetamide?
The canonical SMILES for 2-[[2-(4-pentylphenoxy)acetyl]-propan-2-ylamino]-N-pyridazin-4-ylacetamide is CCCCCc1ccc(OCC(=O)N(CC(=O)Nc2ccnnc2)C(C)C)cc1.
What is the InChIKey of 2-[[2-(4-pentylphenoxy)acetyl]-propan-2-ylamino]-N-pyridazin-4-ylacetamide?
The InChIKey is XCPILSPLTNVGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-4-5-6-7-18-8-10-20(11-9-18)29-16-22(28)26(17(2)3)15-21(27)25-19-12-13-23-24-14-19/h8-14,17H,4-7,15-16H2,1-3H3,(H,23,25,27).
What are the key properties of 2-[[2-(4-pentylphenoxy)acetyl]-propan-2-ylamino]-N-pyridazin-4-ylacetamide?
2-[[2-(4-pentylphenoxy)acetyl]-propan-2-ylamino]-N-pyridazin-4-ylacetamide has a molecular weight of 398.51 g/mol, XLogP of 3.46, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-pentylphenoxy)acetyl]-propan-2-ylamino]-N-pyridazin-4-ylacetamide is sourced from PubChem (CID 155543581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).