6-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]-2-methylpyridazin-3-one

C22H30N4O4 — CID 45245181

IUPAC6-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]-2-methylpyridazin-3-one
SMILESCOc1ccc(CCN(C)C2CCCN(C(=O)c3ccc(=O)n(C)n3)C2)cc1OC
InChIInChI=1S/C22H30N4O4/c1-24(13-11-16-7-9-19(29-3)20(14-16)30-4)17-6-5-12-26(15-17)22(28)18-8-10-21(27)25(2)23-18/h7-10,14,17H,5-6,11-13,15H2,1-4H3
InChIKeyFGWDDIZYBFYHBW-UHFFFAOYSA-N
MW414.51 g/mol
LogP1.58
Rot. Bonds7

About 6-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]-2-methylpyridazin-3-one

6-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]-2-methylpyridazin-3-one (PubChem CID 45245181) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is 6-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]-2-methylpyridazin-3-one
PubChem CID45245181
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name6-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]-2-methylpyridazin-3-one
SMILESCOc1ccc(CCN(C)C2CCCN(C(=O)c3ccc(=O)n(C)n3)C2)cc1OC
InChIInChI=1S/C22H30N4O4/c1-24(13-11-16-7-9-19(29-3)20(14-16)30-4)17-6-5-12-26(15-17)22(28)18-8-10-21(27)25(2)23-18/h7-10,14,17H,5-6,11-13,15H2,1-4H3
InChIKeyFGWDDIZYBFYHBW-UHFFFAOYSA-N
XLogP1.58
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-6-[3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]pyridazin-3-one
CID 56705502
[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyridin-2-ylmethanone
CID 45249482
[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 42210448
2-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoacetamide
CID 95726350
[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 26399742
[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone
CID 42594284
[2-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]urea
CID 95718580
1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 42215175
1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
CID 42210650
ethyl 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]amino]acetate
CID 45222381
1-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 42384211
2-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]pyridine-3-carboxylic acid
CID 95897270

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]-2-methylpyridazin-3-one?
The IUPAC name of 6-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]-2-methylpyridazin-3-one (CID 45245181) is 6-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]-2-methylpyridazin-3-one.
What is the SMILES notation for 6-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]-2-methylpyridazin-3-one?
The canonical SMILES for 6-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]-2-methylpyridazin-3-one is COc1ccc(CCN(C)C2CCCN(C(=O)c3ccc(=O)n(C)n3)C2)cc1OC.
What is the InChIKey of 6-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]-2-methylpyridazin-3-one?
The InChIKey is FGWDDIZYBFYHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-24(13-11-16-7-9-19(29-3)20(14-16)30-4)17-6-5-12-26(15-17)22(28)18-8-10-21(27)25(2)23-18/h7-10,14,17H,5-6,11-13,15H2,1-4H3.
What are the key properties of 6-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]-2-methylpyridazin-3-one?
6-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]-2-methylpyridazin-3-one has a molecular weight of 414.51 g/mol, XLogP of 1.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]-2-methylpyridazin-3-one is sourced from PubChem (CID 45245181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).