N-(2-methoxyethyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide

C14H21N3O3 — CID 53368580

IUPACN-(2-methoxyethyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide
SMILESCOCCNC(=O)Cn1nc2c(cc1=O)CCCCC2
InChIInChI=1S/C14H21N3O3/c1-20-8-7-15-13(18)10-17-14(19)9-11-5-3-2-4-6-12(11)16-17/h9H,2-8,10H2,1H3,(H,15,18)
InChIKeyNSYCUEYICXNGQF-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.27
Rot. Bonds5

About N-(2-methoxyethyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide

N-(2-methoxyethyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide (PubChem CID 53368580) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide
PubChem CID53368580
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC NameN-(2-methoxyethyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide
SMILESCOCCNC(=O)Cn1nc2c(cc1=O)CCCCC2
InChIInChI=1S/C14H21N3O3/c1-20-8-7-15-13(18)10-17-14(19)9-11-5-3-2-4-6-12(11)16-17/h9H,2-8,10H2,1H3,(H,15,18)
InChIKeyNSYCUEYICXNGQF-UHFFFAOYSA-N
XLogP0.27
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.27
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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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide?
The IUPAC name of N-(2-methoxyethyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide (CID 53368580) is N-(2-methoxyethyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide?
The canonical SMILES for N-(2-methoxyethyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide is COCCNC(=O)Cn1nc2c(cc1=O)CCCCC2.
What is the InChIKey of N-(2-methoxyethyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide?
The InChIKey is NSYCUEYICXNGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-20-8-7-15-13(18)10-17-14(19)9-11-5-3-2-4-6-12(11)16-17/h9H,2-8,10H2,1H3,(H,15,18).
What are the key properties of N-(2-methoxyethyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide?
N-(2-methoxyethyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide has a molecular weight of 279.34 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide is sourced from PubChem (CID 53368580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).