1-butyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-6-oxopyridazine-3-carboxamide

C22H29N3O3 — CID 86833736

IUPAC1-butyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-6-oxopyridazine-3-carboxamide
SMILESCCCCn1nc(C(=O)NCC2(c3ccccc3C)CCOCC2)ccc1=O
InChIInChI=1S/C22H29N3O3/c1-3-4-13-25-20(26)10-9-19(24-25)21(27)23-16-22(11-14-28-15-12-22)18-8-6-5-7-17(18)2/h5-10H,3-4,11-16H2,1-2H3,(H,23,27)
InChIKeyRFMBPJJSUHJLRV-UHFFFAOYSA-N
MW383.49 g/mol
LogP2.83
Rot. Bonds7

About 1-butyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-6-oxopyridazine-3-carboxamide

1-butyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-6-oxopyridazine-3-carboxamide (PubChem CID 86833736) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 1-butyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-6-oxopyridazine-3-carboxamide
PubChem CID86833736
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name1-butyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-6-oxopyridazine-3-carboxamide
SMILESCCCCn1nc(C(=O)NCC2(c3ccccc3C)CCOCC2)ccc1=O
InChIInChI=1S/C22H29N3O3/c1-3-4-13-25-20(26)10-9-19(24-25)21(27)23-16-22(11-14-28-15-12-22)18-8-6-5-7-17(18)2/h5-10H,3-4,11-16H2,1-2H3,(H,23,27)
InChIKeyRFMBPJJSUHJLRV-UHFFFAOYSA-N
XLogP2.83
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-butyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-6-oxopyridazine-3-carboxamide (CID 86833736) is 1-butyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-butyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-butyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-6-oxopyridazine-3-carboxamide is CCCCn1nc(C(=O)NCC2(c3ccccc3C)CCOCC2)ccc1=O.
What is the InChIKey of 1-butyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-6-oxopyridazine-3-carboxamide?
The InChIKey is RFMBPJJSUHJLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-3-4-13-25-20(26)10-9-19(24-25)21(27)23-16-22(11-14-28-15-12-22)18-8-6-5-7-17(18)2/h5-10H,3-4,11-16H2,1-2H3,(H,23,27).
What are the key properties of 1-butyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-6-oxopyridazine-3-carboxamide?
1-butyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-6-oxopyridazine-3-carboxamide has a molecular weight of 383.49 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 86833736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).