N-[1-[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]piperidin-3-yl]butanamide

C19H21Cl3N4O2 — CID 133354814

IUPACN-[1-[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]piperidin-3-yl]butanamide
SMILESCCCC(=O)NC1CCCN(c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2Cl)C1
InChIInChI=1S/C19H21Cl3N4O2/c1-2-4-17(27)24-12-5-3-8-25(11-12)16-7-6-13(9-14(16)20)26-19(28)18(22)15(21)10-23-26/h6-7,9-10,12H,2-5,8,11H2,1H3,(H,24,27)
InChIKeyBKAHQLSCDCJABW-UHFFFAOYSA-N
MW443.76 g/mol
LogP4.08
Rot. Bonds5

About N-[1-[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]piperidin-3-yl]butanamide

N-[1-[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]piperidin-3-yl]butanamide (PubChem CID 133354814) has the molecular formula C19H21Cl3N4O2 and a molecular weight of 443.76 g/mol. Its IUPAC name is N-[1-[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]piperidin-3-yl]butanamide.

Molecular Properties

Compound NameN-[1-[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]piperidin-3-yl]butanamide
PubChem CID133354814
Molecular FormulaC19H21Cl3N4O2
Molecular Weight443.76 g/mol
Exact Mass442.07
IUPAC NameN-[1-[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]piperidin-3-yl]butanamide
SMILESCCCC(=O)NC1CCCN(c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2Cl)C1
InChIInChI=1S/C19H21Cl3N4O2/c1-2-4-17(27)24-12-5-3-8-25(11-12)16-7-6-13(9-14(16)20)26-19(28)18(22)15(21)10-23-26/h6-7,9-10,12H,2-5,8,11H2,1H3,(H,24,27)
InChIKeyBKAHQLSCDCJABW-UHFFFAOYSA-N
XLogP4.08
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.76
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]piperidin-3-yl]methyl]acetamide
CID 133274900
4,5-dichloro-2-[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]pyridazin-3-one
CID 47983009
4,5-dichloro-2-[3-chloro-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]pyridazin-3-one
CID 133317815
4,5-dichloro-2-[3-chloro-4-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyridazin-3-one
CID 133474480
2-[4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-chlorophenyl]-4,5-dichloropyridazin-3-one
CID 133322993
4,5-dichloro-2-[3-chloro-4-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]phenyl]pyridazin-3-one
CID 55828998
4-chloro-2-(3-chloro-4-methylphenyl)-5-(3-ethoxypiperidin-1-yl)pyridazin-3-one
CID 47983005
4,5-dichloro-2-[3-chloro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)phenyl]pyridazin-3-one
CID 126806694
4,5-dichloro-2-[3-chloro-4-[(2R)-2-phenylmorpholin-4-yl]phenyl]pyridazin-3-one
CID 95345237
4-chloro-2-(3-chloro-4-methylphenyl)-5-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]pyridazin-3-one
CID 133384531
N-(1-thieno[3,2-b]pyridin-7-ylpiperidin-3-yl)butanamide
CID 133354808
N-[(3R)-1-(2-acetyl-3-fluorophenyl)piperidin-3-yl]butanamide
CID 96567414

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]piperidin-3-yl]butanamide?
The IUPAC name of N-[1-[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]piperidin-3-yl]butanamide (CID 133354814) is N-[1-[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]piperidin-3-yl]butanamide.
What is the SMILES notation for N-[1-[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]piperidin-3-yl]butanamide?
The canonical SMILES for N-[1-[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]piperidin-3-yl]butanamide is CCCC(=O)NC1CCCN(c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2Cl)C1.
What is the InChIKey of N-[1-[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]piperidin-3-yl]butanamide?
The InChIKey is BKAHQLSCDCJABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl3N4O2/c1-2-4-17(27)24-12-5-3-8-25(11-12)16-7-6-13(9-14(16)20)26-19(28)18(22)15(21)10-23-26/h6-7,9-10,12H,2-5,8,11H2,1H3,(H,24,27).
What are the key properties of N-[1-[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]piperidin-3-yl]butanamide?
N-[1-[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]piperidin-3-yl]butanamide has a molecular weight of 443.76 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]piperidin-3-yl]butanamide is sourced from PubChem (CID 133354814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).