2-benzyl-5-phenoxy-4-[3-(piperidine-1-carbonyl)anilino]pyridazin-3-one

C29H28N4O3 — CID 46149320

IUPAC2-benzyl-5-phenoxy-4-[3-(piperidine-1-carbonyl)anilino]pyridazin-3-one
SMILESO=C(c1cccc(Nc2c(Oc3ccccc3)cnn(Cc3ccccc3)c2=O)c1)N1CCCCC1
InChIInChI=1S/C29H28N4O3/c34-28(32-17-8-3-9-18-32)23-13-10-14-24(19-23)31-27-26(36-25-15-6-2-7-16-25)20-30-33(29(27)35)21-22-11-4-1-5-12-22/h1-2,4-7,10-16,19-20,31H,3,8-9,17-18,21H2
InChIKeyKPMWXOZQDSNIPG-UHFFFAOYSA-N
MW480.57 g/mol
LogP5.45
Rot. Bonds7

About 2-benzyl-5-phenoxy-4-[3-(piperidine-1-carbonyl)anilino]pyridazin-3-one

2-benzyl-5-phenoxy-4-[3-(piperidine-1-carbonyl)anilino]pyridazin-3-one (PubChem CID 46149320) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-benzyl-5-phenoxy-4-[3-(piperidine-1-carbonyl)anilino]pyridazin-3-one.

Molecular Properties

Compound Name2-benzyl-5-phenoxy-4-[3-(piperidine-1-carbonyl)anilino]pyridazin-3-one
PubChem CID46149320
Molecular FormulaC29H28N4O3
Molecular Weight480.57 g/mol
Exact Mass480.22
IUPAC Name2-benzyl-5-phenoxy-4-[3-(piperidine-1-carbonyl)anilino]pyridazin-3-one
SMILESO=C(c1cccc(Nc2c(Oc3ccccc3)cnn(Cc3ccccc3)c2=O)c1)N1CCCCC1
InChIInChI=1S/C29H28N4O3/c34-28(32-17-8-3-9-18-32)23-13-10-14-24(19-23)31-27-26(36-25-15-6-2-7-16-25)20-30-33(29(27)35)21-22-11-4-1-5-12-22/h1-2,4-7,10-16,19-20,31H,3,8-9,17-18,21H2
InChIKeyKPMWXOZQDSNIPG-UHFFFAOYSA-N
XLogP5.45
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-benzyl-4-[3-(4-methylpiperazine-1-carbonyl)anilino]-5-phenoxypyridazin-3-one
CID 42835307
2-(4-methoxyphenyl)-4-[3-(morpholine-4-carbonyl)anilino]-5-phenoxypyridazin-3-one
CID 46149497
5-(3-chlorophenoxy)-4-[3-(4-methylpiperazine-1-carbonyl)anilino]-2-phenylpyridazin-3-one
CID 46147918
4-[(2-benzyl-3-oxo-5-phenoxypyridazin-4-yl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 46002819
4-[3-(4-acetylpiperazine-1-carbonyl)anilino]-5-(4-chlorophenoxy)-2-(4-methoxyphenyl)pyridazin-3-one
CID 46147929
(4-benzyl-1,4-diazepan-1-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 46605705
3-[[5-(3-chlorophenoxy)-2-(3-chlorophenyl)-3-oxopyridazin-4-yl]amino]benzoic acid
CID 42830238
3-[(2-benzyl-5-ethoxy-3-oxopyridazin-4-yl)amino]-N-(pyridin-2-ylmethyl)benzamide
CID 42835292
azepan-1-yl-[5-(2-phenoxyanilino)-3-pyridinyl]methanone
CID 109241297
1-benzyl-4-phenoxypyrazole-5-carboxylic acid
CID 117232582
5-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methoxyphenyl)-4-[3-(4-methylpiperazine-1-carbonyl)anilino]pyridazin-3-one
CID 46002211
[3-(chloromethyl)phenyl]-piperidin-1-ylmethanone
CID 10014405

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-phenoxy-4-[3-(piperidine-1-carbonyl)anilino]pyridazin-3-one?
The IUPAC name of 2-benzyl-5-phenoxy-4-[3-(piperidine-1-carbonyl)anilino]pyridazin-3-one (CID 46149320) is 2-benzyl-5-phenoxy-4-[3-(piperidine-1-carbonyl)anilino]pyridazin-3-one.
What is the SMILES notation for 2-benzyl-5-phenoxy-4-[3-(piperidine-1-carbonyl)anilino]pyridazin-3-one?
The canonical SMILES for 2-benzyl-5-phenoxy-4-[3-(piperidine-1-carbonyl)anilino]pyridazin-3-one is O=C(c1cccc(Nc2c(Oc3ccccc3)cnn(Cc3ccccc3)c2=O)c1)N1CCCCC1.
What is the InChIKey of 2-benzyl-5-phenoxy-4-[3-(piperidine-1-carbonyl)anilino]pyridazin-3-one?
The InChIKey is KPMWXOZQDSNIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3/c34-28(32-17-8-3-9-18-32)23-13-10-14-24(19-23)31-27-26(36-25-15-6-2-7-16-25)20-30-33(29(27)35)21-22-11-4-1-5-12-22/h1-2,4-7,10-16,19-20,31H,3,8-9,17-18,21H2.
What are the key properties of 2-benzyl-5-phenoxy-4-[3-(piperidine-1-carbonyl)anilino]pyridazin-3-one?
2-benzyl-5-phenoxy-4-[3-(piperidine-1-carbonyl)anilino]pyridazin-3-one has a molecular weight of 480.57 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-phenoxy-4-[3-(piperidine-1-carbonyl)anilino]pyridazin-3-one is sourced from PubChem (CID 46149320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).