3-[3-(4-methoxyanilino)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one

C17H22N4O3 — CID 45172660

IUPAC3-[3-(4-methoxyanilino)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCOc1ccc(NC2CCCN(C(=O)C3=NNC(=O)CC3)C2)cc1
InChIInChI=1S/C17H22N4O3/c1-24-14-6-4-12(5-7-14)18-13-3-2-10-21(11-13)17(23)15-8-9-16(22)20-19-15/h4-7,13,18H,2-3,8-11H2,1H3,(H,20,22)
InChIKeyFABLXJVZGVSNOM-UHFFFAOYSA-N
MW330.39 g/mol
LogP1.36
Rot. Bonds4

About 3-[3-(4-methoxyanilino)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one

3-[3-(4-methoxyanilino)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 45172660) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-[3-(4-methoxyanilino)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-(4-methoxyanilino)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID45172660
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name3-[3-(4-methoxyanilino)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCOc1ccc(NC2CCCN(C(=O)C3=NNC(=O)CC3)C2)cc1
InChIInChI=1S/C17H22N4O3/c1-24-14-6-4-12(5-7-14)18-13-3-2-10-21(11-13)17(23)15-8-9-16(22)20-19-15/h4-7,13,18H,2-3,8-11H2,1H3,(H,20,22)
InChIKeyFABLXJVZGVSNOM-UHFFFAOYSA-N
XLogP1.36
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-methoxyanilino)piperidin-1-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone
CID 45204907
(4-ethenylphenyl)-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methanone
CID 25279248
N-[2-[(3R)-3-(4-methoxyanilino)piperidine-1-carbonyl]thiophen-3-yl]acetamide
CID 95727361
1-benzofuran-2-yl-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methanone
CID 42532487
[4-(furan-2-yl)phenyl]-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methanone
CID 25275365
[3-(4-methoxyanilino)piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 56910760
1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-3-carboxamide
CID 43397906
1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 95724781
[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone
CID 95728291
3-[3-oxo-3-[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]propyl]-4,5-dihydro-1H-pyridazin-6-one
CID 42454819
(3-ethyl-1H-indol-2-yl)-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methanone
CID 95722969
1-[(3S)-3-(4-methoxyanilino)piperidin-1-yl]-2-phenylsulfanylethanone
CID 42101235

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyanilino)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[3-(4-methoxyanilino)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one (CID 45172660) is 3-[3-(4-methoxyanilino)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[3-(4-methoxyanilino)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-(4-methoxyanilino)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one is COc1ccc(NC2CCCN(C(=O)C3=NNC(=O)CC3)C2)cc1.
What is the InChIKey of 3-[3-(4-methoxyanilino)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is FABLXJVZGVSNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-24-14-6-4-12(5-7-14)18-13-3-2-10-21(11-13)17(23)15-8-9-16(22)20-19-15/h4-7,13,18H,2-3,8-11H2,1H3,(H,20,22).
What are the key properties of 3-[3-(4-methoxyanilino)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one?
3-[3-(4-methoxyanilino)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 330.39 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyanilino)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 45172660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).