2-[4-[(E)-2-chloroprop-1-enyl]-5-methyl-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-[(3R)-1-ethylpiperidin-3-yl]acetamide

C20H31ClN4O2 — CID 166975971

IUPAC2-[4-[(E)-2-chloroprop-1-enyl]-5-methyl-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-[(3R)-1-ethylpiperidin-3-yl]acetamide
SMILESCCN1CCC[C@@H](NC(=O)Cn2nc(C(C)C)c(/C=C(\C)Cl)c(C)c2=O)C1
InChIInChI=1S/C20H31ClN4O2/c1-6-24-9-7-8-16(11-24)22-18(26)12-25-20(27)15(5)17(10-14(4)21)19(23-25)13(2)3/h10,13,16H,6-9,11-12H2,1-5H3,(H,22,26)/b14-10+/t16-/m1/s1
InChIKeyBNKXHMDKGYZYFS-HFQYIWAZSA-N
MW394.95 g/mol
LogP2.88
Rot. Bonds6

About 2-[4-[(E)-2-chloroprop-1-enyl]-5-methyl-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-[(3R)-1-ethylpiperidin-3-yl]acetamide

2-[4-[(E)-2-chloroprop-1-enyl]-5-methyl-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-[(3R)-1-ethylpiperidin-3-yl]acetamide (PubChem CID 166975971) has the molecular formula C20H31ClN4O2 and a molecular weight of 394.95 g/mol. Its IUPAC name is 2-[4-[(E)-2-chloroprop-1-enyl]-5-methyl-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-[(3R)-1-ethylpiperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-[(E)-2-chloroprop-1-enyl]-5-methyl-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-[(3R)-1-ethylpiperidin-3-yl]acetamide
PubChem CID166975971
Molecular FormulaC20H31ClN4O2
Molecular Weight394.95 g/mol
Exact Mass394.21
IUPAC Name2-[4-[(E)-2-chloroprop-1-enyl]-5-methyl-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-[(3R)-1-ethylpiperidin-3-yl]acetamide
SMILESCCN1CCC[C@@H](NC(=O)Cn2nc(C(C)C)c(/C=C(\C)Cl)c(C)c2=O)C1
InChIInChI=1S/C20H31ClN4O2/c1-6-24-9-7-8-16(11-24)22-18(26)12-25-20(27)15(5)17(10-14(4)21)19(23-25)13(2)3/h10,13,16H,6-9,11-12H2,1-5H3,(H,22,26)/b14-10+/t16-/m1/s1
InChIKeyBNKXHMDKGYZYFS-HFQYIWAZSA-N
XLogP2.88
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.95
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-chloroprop-1-enyl]-5-methyl-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-[(3R)-1-ethylpiperidin-3-yl]acetamide?
The IUPAC name of 2-[4-[(E)-2-chloroprop-1-enyl]-5-methyl-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-[(3R)-1-ethylpiperidin-3-yl]acetamide (CID 166975971) is 2-[4-[(E)-2-chloroprop-1-enyl]-5-methyl-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-[(3R)-1-ethylpiperidin-3-yl]acetamide.
What is the SMILES notation for 2-[4-[(E)-2-chloroprop-1-enyl]-5-methyl-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-[(3R)-1-ethylpiperidin-3-yl]acetamide?
The canonical SMILES for 2-[4-[(E)-2-chloroprop-1-enyl]-5-methyl-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-[(3R)-1-ethylpiperidin-3-yl]acetamide is CCN1CCC[C@@H](NC(=O)Cn2nc(C(C)C)c(/C=C(\C)Cl)c(C)c2=O)C1.
What is the InChIKey of 2-[4-[(E)-2-chloroprop-1-enyl]-5-methyl-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-[(3R)-1-ethylpiperidin-3-yl]acetamide?
The InChIKey is BNKXHMDKGYZYFS-HFQYIWAZSA-N. The full InChI is InChI=1S/C20H31ClN4O2/c1-6-24-9-7-8-16(11-24)22-18(26)12-25-20(27)15(5)17(10-14(4)21)19(23-25)13(2)3/h10,13,16H,6-9,11-12H2,1-5H3,(H,22,26)/b14-10+/t16-/m1/s1.
What are the key properties of 2-[4-[(E)-2-chloroprop-1-enyl]-5-methyl-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-[(3R)-1-ethylpiperidin-3-yl]acetamide?
2-[4-[(E)-2-chloroprop-1-enyl]-5-methyl-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-[(3R)-1-ethylpiperidin-3-yl]acetamide has a molecular weight of 394.95 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-chloroprop-1-enyl]-5-methyl-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-[(3R)-1-ethylpiperidin-3-yl]acetamide is sourced from PubChem (CID 166975971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).