2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

C20H28N2O2 — CID 8012085

IUPAC2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)C[C@@H]3C[C@H]4CC[C@H]3C4)CC2)cc1
InChIInChI=1S/C20H28N2O2/c1-24-19-6-4-18(5-7-19)21-8-10-22(11-9-21)20(23)14-17-13-15-2-3-16(17)12-15/h4-7,15-17H,2-3,8-14H2,1H3/t15-,16-,17-/m0/s1
InChIKeyGNIJOPCTUDBYPX-ULQDDVLXSA-N
MW328.46 g/mol
LogP3.17
Rot. Bonds4

About 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 8012085) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID8012085
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)C[C@@H]3C[C@H]4CC[C@H]3C4)CC2)cc1
InChIInChI=1S/C20H28N2O2/c1-24-19-6-4-18(5-7-19)21-8-10-22(11-9-21)20(23)14-17-13-15-2-3-16(17)12-15/h4-7,15-17H,2-3,8-14H2,1H3/t15-,16-,17-/m0/s1
InChIKeyGNIJOPCTUDBYPX-ULQDDVLXSA-N
XLogP3.17
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]azanium
CID 2557263
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 11918868
2-bicyclo[2.2.1]heptanyl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51261936
2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 98301658
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 51144911
1-(4-acetylpiperazin-1-yl)-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 78783667
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 98785615
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 98785613
phenyl 4-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazine-1-carboxylate
CID 98786241
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(propylamino)ethanone
CID 60648289
N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113158386
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (CID 8012085) is 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccc(N2CCN(C(=O)C[C@@H]3C[C@H]4CC[C@H]3C4)CC2)cc1.
What is the InChIKey of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is GNIJOPCTUDBYPX-ULQDDVLXSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-24-19-6-4-18(5-7-19)21-8-10-22(11-9-21)20(23)14-17-13-15-2-3-16(17)12-15/h4-7,15-17H,2-3,8-14H2,1H3/t15-,16-,17-/m0/s1.
What are the key properties of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 328.46 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 8012085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).