N-cyclohexyl-N-methyl-3-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzamide

C31H31N3O3 — CID 140623655

IUPACN-cyclohexyl-N-methyl-3-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzamide
SMILESCN(C(=O)c1cccc(-c2cc(=O)n(C)nc2-c2ccccc2Oc2ccccc2)c1)C1CCCCC1
InChIInChI=1S/C31H31N3O3/c1-33(24-14-5-3-6-15-24)31(36)23-13-11-12-22(20-23)27-21-29(35)34(2)32-30(27)26-18-9-10-19-28(26)37-25-16-7-4-8-17-25/h4,7-13,16-21,24H,3,5-6,14-15H2,1-2H3
InChIKeyYCJJHXXMJXABFI-UHFFFAOYSA-N
MW493.61 g/mol
LogP6.31
Rot. Bonds6

About N-cyclohexyl-N-methyl-3-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzamide

N-cyclohexyl-N-methyl-3-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzamide (PubChem CID 140623655) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is N-cyclohexyl-N-methyl-3-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzamide.

Molecular Properties

Compound NameN-cyclohexyl-N-methyl-3-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzamide
PubChem CID140623655
Molecular FormulaC31H31N3O3
Molecular Weight493.61 g/mol
Exact Mass493.24
IUPAC NameN-cyclohexyl-N-methyl-3-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzamide
SMILESCN(C(=O)c1cccc(-c2cc(=O)n(C)nc2-c2ccccc2Oc2ccccc2)c1)C1CCCCC1
InChIInChI=1S/C31H31N3O3/c1-33(24-14-5-3-6-15-24)31(36)23-13-11-12-22(20-23)27-21-29(35)34(2)32-30(27)26-18-9-10-19-28(26)37-25-16-7-4-8-17-25/h4,7-13,16-21,24H,3,5-6,14-15H2,1-2H3
InChIKeyYCJJHXXMJXABFI-UHFFFAOYSA-N
XLogP6.31
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-methyl-3-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzamide?
The IUPAC name of N-cyclohexyl-N-methyl-3-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzamide (CID 140623655) is N-cyclohexyl-N-methyl-3-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzamide.
What is the SMILES notation for N-cyclohexyl-N-methyl-3-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzamide?
The canonical SMILES for N-cyclohexyl-N-methyl-3-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzamide is CN(C(=O)c1cccc(-c2cc(=O)n(C)nc2-c2ccccc2Oc2ccccc2)c1)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-methyl-3-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzamide?
The InChIKey is YCJJHXXMJXABFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-33(24-14-5-3-6-15-24)31(36)23-13-11-12-22(20-23)27-21-29(35)34(2)32-30(27)26-18-9-10-19-28(26)37-25-16-7-4-8-17-25/h4,7-13,16-21,24H,3,5-6,14-15H2,1-2H3.
What are the key properties of N-cyclohexyl-N-methyl-3-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzamide?
N-cyclohexyl-N-methyl-3-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzamide has a molecular weight of 493.61 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-methyl-3-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzamide is sourced from PubChem (CID 140623655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).