N-butan-2-yl-3-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]benzamide

C28H27ClN4O4 — CID 42833436

IUPACN-butan-2-yl-3-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]benzamide
SMILESCCC(C)NC(=O)c1cccc(Nc2c(Oc3ccc(OC)cc3)cnn(-c3ccc(Cl)cc3)c2=O)c1
InChIInChI=1S/C28H27ClN4O4/c1-4-18(2)31-27(34)19-6-5-7-21(16-19)32-26-25(37-24-14-12-23(36-3)13-15-24)17-30-33(28(26)35)22-10-8-20(29)9-11-22/h5-18,32H,4H2,1-3H3,(H,31,34)
InChIKeyLPEPQHGTBJFNIM-UHFFFAOYSA-N
MW519.00 g/mol
LogP5.96
Rot. Bonds9

About N-butan-2-yl-3-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]benzamide

N-butan-2-yl-3-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]benzamide (PubChem CID 42833436) has the molecular formula C28H27ClN4O4 and a molecular weight of 519.00 g/mol. Its IUPAC name is N-butan-2-yl-3-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]benzamide
PubChem CID42833436
Molecular FormulaC28H27ClN4O4
Molecular Weight519.00 g/mol
Exact Mass518.17
IUPAC NameN-butan-2-yl-3-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]benzamide
SMILESCCC(C)NC(=O)c1cccc(Nc2c(Oc3ccc(OC)cc3)cnn(-c3ccc(Cl)cc3)c2=O)c1
InChIInChI=1S/C28H27ClN4O4/c1-4-18(2)31-27(34)19-6-5-7-21(16-19)32-26-25(37-24-14-12-23(36-3)13-15-24)17-30-33(28(26)35)22-10-8-20(29)9-11-22/h5-18,32H,4H2,1-3H3,(H,31,34)
InChIKeyLPEPQHGTBJFNIM-UHFFFAOYSA-N
XLogP5.96
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.00
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(4-acetylpiperazine-1-carbonyl)anilino]-5-(4-chlorophenoxy)-2-(4-methoxyphenyl)pyridazin-3-one
CID 46147929
4-[[5-(4-chlorophenoxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-ethylbenzamide
CID 42682100
N-cyclopropyl-3-[[5-(3-methoxyphenoxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]benzamide
CID 42832502
3-[[5-(4-chlorophenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(2-methylpropyl)benzamide
CID 42830831
2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-4-[4-(pyrrolidine-1-carbonyl)anilino]pyridazin-3-one
CID 46000907
3-[[5-(4-chlorophenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide
CID 42830823
3-[[5-(4-chloro-3-methylphenoxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-(pyridin-2-ylmethyl)benzamide
CID 46006259
N-butan-2-yl-3-[[5-(2-methoxy-4-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]benzamide
CID 46001003
4-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]-N-(pyridin-4-ylmethyl)benzamide
CID 42833437
N-butan-2-yl-3-[[2-methyl-3-oxo-5-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]amino]benzamide
CID 42833653
3-[[2-(4-chlorophenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide
CID 42833444
3-[[5-(3-chlorophenoxy)-2-(3-chlorophenyl)-3-oxopyridazin-4-yl]amino]benzoic acid
CID 42830238

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]benzamide?
The IUPAC name of N-butan-2-yl-3-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]benzamide (CID 42833436) is N-butan-2-yl-3-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]benzamide.
What is the SMILES notation for N-butan-2-yl-3-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]benzamide?
The canonical SMILES for N-butan-2-yl-3-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]benzamide is CCC(C)NC(=O)c1cccc(Nc2c(Oc3ccc(OC)cc3)cnn(-c3ccc(Cl)cc3)c2=O)c1.
What is the InChIKey of N-butan-2-yl-3-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]benzamide?
The InChIKey is LPEPQHGTBJFNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O4/c1-4-18(2)31-27(34)19-6-5-7-21(16-19)32-26-25(37-24-14-12-23(36-3)13-15-24)17-30-33(28(26)35)22-10-8-20(29)9-11-22/h5-18,32H,4H2,1-3H3,(H,31,34).
What are the key properties of N-butan-2-yl-3-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]benzamide?
N-butan-2-yl-3-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]benzamide has a molecular weight of 519.00 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]benzamide is sourced from PubChem (CID 42833436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).