N-[3-(azepan-1-yl)propyl]-3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanamide

C22H29ClN4O2 — CID 3240872

IUPACN-[3-(azepan-1-yl)propyl]-3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanamide
SMILESO=C(CCn1nc(-c2ccc(Cl)cc2)ccc1=O)NCCCN1CCCCCC1
InChIInChI=1S/C22H29ClN4O2/c23-19-8-6-18(7-9-19)20-10-11-22(29)27(25-20)17-12-21(28)24-13-5-16-26-14-3-1-2-4-15-26/h6-11H,1-5,12-17H2,(H,24,28)
InChIKeyQAZKSHYAVOKSNY-UHFFFAOYSA-N
MW416.95 g/mol
LogP3.34
Rot. Bonds8

About N-[3-(azepan-1-yl)propyl]-3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanamide

N-[3-(azepan-1-yl)propyl]-3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanamide (PubChem CID 3240872) has the molecular formula C22H29ClN4O2 and a molecular weight of 416.95 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanamide
PubChem CID3240872
Molecular FormulaC22H29ClN4O2
Molecular Weight416.95 g/mol
Exact Mass416.20
IUPAC NameN-[3-(azepan-1-yl)propyl]-3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanamide
SMILESO=C(CCn1nc(-c2ccc(Cl)cc2)ccc1=O)NCCCN1CCCCCC1
InChIInChI=1S/C22H29ClN4O2/c23-19-8-6-18(7-9-19)20-10-11-22(29)27(25-20)17-12-21(28)24-13-5-16-26-14-3-1-2-4-15-26/h6-11H,1-5,12-17H2,(H,24,28)
InChIKeyQAZKSHYAVOKSNY-UHFFFAOYSA-N
XLogP3.34
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 53.34
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

3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(3-piperidin-1-ylpropyl)propanamide
CID 3617292
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide
CID 20968372
3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(3-ethoxypropyl)propanamide
CID 5046319
N-[3-(3-methylpiperidin-1-yl)propyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide
CID 3242957
N-[2-(4-chlorophenyl)ethyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide
CID 5156985
N-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]-2-cyclohexylacetamide
CID 18569732
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
CID 121051682
N-tert-butyl-3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanamide
CID 5079999
6-(4-chlorophenyl)-2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]pyridazin-3-one
CID 5046314
3-(4-chlorophenyl)-N-(4-piperidin-1-ylbutyl)propanamide
CID 110443247
N-[2-(azepan-1-ium-1-yl)ethyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide
CID 3432245
ethyl 4-[3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanoyl]piperazine-1-carboxylate
CID 3236650

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanamide (CID 3240872) is N-[3-(azepan-1-yl)propyl]-3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanamide is O=C(CCn1nc(-c2ccc(Cl)cc2)ccc1=O)NCCCN1CCCCCC1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanamide?
The InChIKey is QAZKSHYAVOKSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O2/c23-19-8-6-18(7-9-19)20-10-11-22(29)27(25-20)17-12-21(28)24-13-5-16-26-14-3-1-2-4-15-26/h6-11H,1-5,12-17H2,(H,24,28).
What are the key properties of N-[3-(azepan-1-yl)propyl]-3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanamide?
N-[3-(azepan-1-yl)propyl]-3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanamide has a molecular weight of 416.95 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanamide is sourced from PubChem (CID 3240872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).