2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone

C23H35N3O2 — CID 2471622

IUPAC2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
SMILESCOc1ccc(N2CCN(CC(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)CC2)cc1
InChIInChI=1S/C23H35N3O2/c1-22(2)13-19-14-23(3,16-22)17-26(19)21(27)15-24-9-11-25(12-10-24)18-5-7-20(28-4)8-6-18/h5-8,19H,9-17H2,1-4H3/t19-,23-/m1/s1
InChIKeyMULAHAZSZQTXPM-AUSIDOKSSA-N
MW385.55 g/mol
LogP3.24
Rot. Bonds4

About 2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone

2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone (PubChem CID 2471622) has the molecular formula C23H35N3O2 and a molecular weight of 385.55 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
PubChem CID2471622
Molecular FormulaC23H35N3O2
Molecular Weight385.55 g/mol
Exact Mass385.27
IUPAC Name2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
SMILESCOc1ccc(N2CCN(CC(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)CC2)cc1
InChIInChI=1S/C23H35N3O2/c1-22(2)13-19-14-23(3,16-22)17-26(19)21(27)15-24-9-11-25(12-10-24)18-5-7-20(28-4)8-6-18/h5-8,19H,9-17H2,1-4H3/t19-,23-/m1/s1
InChIKeyMULAHAZSZQTXPM-AUSIDOKSSA-N
XLogP3.24
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 108995439
2-[4-(4-methylphenoxy)phenoxy]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 11915299
2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 34932262
2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 3154303
4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]piperazine-1-carbaldehyde
CID 108995948
2-[4-(4-methoxyphenyl)piperazin-1-yl]acetohydrazide
CID 2755809
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N,N-diphenylacetamide
CID 3040739
4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methoxy]benzoic acid
CID 20991971
2-(4-fluorophenyl)-1-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]ethanone
CID 37404624
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylethanone
CID 863811
propan-2-yl 2-[4-(4-methoxyphenyl)piperazin-1-yl]acetate
CID 60688983
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 11889059

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The IUPAC name of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone (CID 2471622) is 2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The canonical SMILES for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone is COc1ccc(N2CCN(CC(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)CC2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The InChIKey is MULAHAZSZQTXPM-AUSIDOKSSA-N. The full InChI is InChI=1S/C23H35N3O2/c1-22(2)13-19-14-23(3,16-22)17-26(19)21(27)15-24-9-11-25(12-10-24)18-5-7-20(28-4)8-6-18/h5-8,19H,9-17H2,1-4H3/t19-,23-/m1/s1.
What are the key properties of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone has a molecular weight of 385.55 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone is sourced from PubChem (CID 2471622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).