N-(1,4-dioxan-2-ylmethyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide

C18H21N3O4 — CID 24792342

IUPACN-(1,4-dioxan-2-ylmethyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide
SMILESCc1ccc(-c2ccc(=O)n(CC(=O)NCC3COCCO3)n2)cc1
InChIInChI=1S/C18H21N3O4/c1-13-2-4-14(5-3-13)16-6-7-18(23)21(20-16)11-17(22)19-10-15-12-24-8-9-25-15/h2-7,15H,8-12H2,1H3,(H,19,22)
InChIKeyCXUKDMMNDKNGNP-UHFFFAOYSA-N
MW343.38 g/mol
LogP0.75
Rot. Bonds5

About N-(1,4-dioxan-2-ylmethyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide

N-(1,4-dioxan-2-ylmethyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide (PubChem CID 24792342) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide
PubChem CID24792342
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide
SMILESCc1ccc(-c2ccc(=O)n(CC(=O)NCC3COCCO3)n2)cc1
InChIInChI=1S/C18H21N3O4/c1-13-2-4-14(5-3-13)16-6-7-18(23)21(20-16)11-17(22)19-10-15-12-24-8-9-25-15/h2-7,15H,8-12H2,1H3,(H,19,22)
InChIKeyCXUKDMMNDKNGNP-UHFFFAOYSA-N
XLogP0.75
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide (CID 24792342) is N-(1,4-dioxan-2-ylmethyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide is Cc1ccc(-c2ccc(=O)n(CC(=O)NCC3COCCO3)n2)cc1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide?
The InChIKey is CXUKDMMNDKNGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-13-2-4-14(5-3-13)16-6-7-18(23)21(20-16)11-17(22)19-10-15-12-24-8-9-25-15/h2-7,15H,8-12H2,1H3,(H,19,22).
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide?
N-(1,4-dioxan-2-ylmethyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide has a molecular weight of 343.38 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide is sourced from PubChem (CID 24792342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).