2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone

C22H32N2O3 — CID 51144911

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)CC3CC4CCC3C4)CC2)c1
InChIInChI=1S/C22H32N2O3/c1-26-20-5-6-21(27-2)19(13-20)15-23-7-9-24(10-8-23)22(25)14-18-12-16-3-4-17(18)11-16/h5-6,13,16-18H,3-4,7-12,14-15H2,1-2H3
InChIKeyMXNQDQZISVRZPN-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.17
Rot. Bonds6

About 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone

2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 51144911) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID51144911
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)CC3CC4CCC3C4)CC2)c1
InChIInChI=1S/C22H32N2O3/c1-26-20-5-6-21(27-2)19(13-20)15-23-7-9-24(10-8-23)22(25)14-18-12-16-3-4-17(18)11-16/h5-6,13,16-18H,3-4,7-12,14-15H2,1-2H3
InChIKeyMXNQDQZISVRZPN-UHFFFAOYSA-N
XLogP3.17
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-cyclohexyl-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 55330434
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 8012085
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 21174703
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19295318
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone
CID 119829620
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]ethanone
CID 98752256
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 9452417
N-cyclopentyl-4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide
CID 17174343
(3aR,7aR)-2-[3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51577256
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 21174895
(3,4-dimethoxyphenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131708
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19333980

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone (CID 51144911) is 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone is COc1ccc(OC)c(CN2CCN(C(=O)CC3CC4CCC3C4)CC2)c1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is MXNQDQZISVRZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-26-20-5-6-21(27-2)19(13-20)15-23-7-9-24(10-8-23)22(25)14-18-12-16-3-4-17(18)11-16/h5-6,13,16-18H,3-4,7-12,14-15H2,1-2H3.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone?
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 372.51 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 51144911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).