5,6-dimethyl-3-[4-(2-phenylethoxy)piperidin-1-yl]pyridazine-4-carbonitrile

C20H24N4O — CID 56820781

IUPAC5,6-dimethyl-3-[4-(2-phenylethoxy)piperidin-1-yl]pyridazine-4-carbonitrile
SMILESCc1nnc(N2CCC(OCCc3ccccc3)CC2)c(C#N)c1C
InChIInChI=1S/C20H24N4O/c1-15-16(2)22-23-20(19(15)14-21)24-11-8-18(9-12-24)25-13-10-17-6-4-3-5-7-17/h3-7,18H,8-13H2,1-2H3
InChIKeyXQFTVXOXJAEVOF-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.19
Rot. Bonds5

About 5,6-dimethyl-3-[4-(2-phenylethoxy)piperidin-1-yl]pyridazine-4-carbonitrile

5,6-dimethyl-3-[4-(2-phenylethoxy)piperidin-1-yl]pyridazine-4-carbonitrile (PubChem CID 56820781) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 5,6-dimethyl-3-[4-(2-phenylethoxy)piperidin-1-yl]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-dimethyl-3-[4-(2-phenylethoxy)piperidin-1-yl]pyridazine-4-carbonitrile
PubChem CID56820781
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name5,6-dimethyl-3-[4-(2-phenylethoxy)piperidin-1-yl]pyridazine-4-carbonitrile
SMILESCc1nnc(N2CCC(OCCc3ccccc3)CC2)c(C#N)c1C
InChIInChI=1S/C20H24N4O/c1-15-16(2)22-23-20(19(15)14-21)24-11-8-18(9-12-24)25-13-10-17-6-4-3-5-7-17/h3-7,18H,8-13H2,1-2H3
InChIKeyXQFTVXOXJAEVOF-UHFFFAOYSA-N
XLogP3.19
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
CID 133363071
1-methyl-4-(2-phenylethoxy)piperidine
CID 18722996
3-[4-(2-aminoethyl)piperidin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
CID 80515197
5,6-dimethyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazine-4-carbonitrile
CID 31535401
2-methyl-4-[4-(2-phenylethoxy)piperidin-1-yl]pyridine
CID 133464611
3-[(4aS,7aS)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-5,6-dimethylpyridazine-4-carbonitrile
CID 124729730
2,3,5,6-tetrafluoro-4-[4-(2-phenylethoxy)piperidin-1-yl]pyridine
CID 133371798
3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
CID 133279898
3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
CID 133279897
5,6-dimethyl-3-[4-(3-phenylbutanoyl)piperazin-1-yl]pyridazine-4-carbonitrile
CID 47072340
3-(3,4-dimethoxypyrrolidin-1-yl)-5,6-dimethylpyridazine-4-carbonitrile
CID 103533404
2-cyclobutyloxyethylbenzene
CID 54003575

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[4-(2-phenylethoxy)piperidin-1-yl]pyridazine-4-carbonitrile?
The IUPAC name of 5,6-dimethyl-3-[4-(2-phenylethoxy)piperidin-1-yl]pyridazine-4-carbonitrile (CID 56820781) is 5,6-dimethyl-3-[4-(2-phenylethoxy)piperidin-1-yl]pyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-dimethyl-3-[4-(2-phenylethoxy)piperidin-1-yl]pyridazine-4-carbonitrile?
The canonical SMILES for 5,6-dimethyl-3-[4-(2-phenylethoxy)piperidin-1-yl]pyridazine-4-carbonitrile is Cc1nnc(N2CCC(OCCc3ccccc3)CC2)c(C#N)c1C.
What is the InChIKey of 5,6-dimethyl-3-[4-(2-phenylethoxy)piperidin-1-yl]pyridazine-4-carbonitrile?
The InChIKey is XQFTVXOXJAEVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c1-15-16(2)22-23-20(19(15)14-21)24-11-8-18(9-12-24)25-13-10-17-6-4-3-5-7-17/h3-7,18H,8-13H2,1-2H3.
What are the key properties of 5,6-dimethyl-3-[4-(2-phenylethoxy)piperidin-1-yl]pyridazine-4-carbonitrile?
5,6-dimethyl-3-[4-(2-phenylethoxy)piperidin-1-yl]pyridazine-4-carbonitrile has a molecular weight of 336.44 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[4-(2-phenylethoxy)piperidin-1-yl]pyridazine-4-carbonitrile is sourced from PubChem (CID 56820781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).