1-[4-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone

C21H28N2O2 — CID 99721298

IUPAC1-[4-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCN(C[C@H]3C[C@H]4C=C[C@@H]3C4)CC2)cc1
InChIInChI=1S/C21H28N2O2/c1-16-2-6-20(7-3-16)25-15-21(24)23-10-8-22(9-11-23)14-19-13-17-4-5-18(19)12-17/h2-7,17-19H,8-15H2,1H3/t17-,18+,19+/m0/s1
InChIKeyPSSBCZKPPVJWCN-IPMKNSEASA-N
MW340.47 g/mol
LogP2.73
Rot. Bonds5

About 1-[4-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone

1-[4-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone (PubChem CID 99721298) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-[4-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
PubChem CID99721298
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name1-[4-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCN(C[C@H]3C[C@H]4C=C[C@@H]3C4)CC2)cc1
InChIInChI=1S/C21H28N2O2/c1-16-2-6-20(7-3-16)25-15-21(24)23-10-8-22(9-11-23)14-19-13-17-4-5-18(19)12-17/h2-7,17-19H,8-15H2,1H3/t17-,18+,19+/m0/s1
InChIKeyPSSBCZKPPVJWCN-IPMKNSEASA-N
XLogP2.73
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid
CID 652408
1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone
CID 139403732
1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethanone
CID 139403721
ethyl 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1-carboxylate
CID 98108430
1-[4-(3-methylbutyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 113075017
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536873
1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 70762881
1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796458
1-[4-(2-amino-2-methylpropyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 120848140
2-(4-methylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 95749781
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone
CID 110798942
1-(4-fluorophenyl)-2-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 110358975

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
The IUPAC name of 1-[4-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone (CID 99721298) is 1-[4-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone.
What is the SMILES notation for 1-[4-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
The canonical SMILES for 1-[4-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone is Cc1ccc(OCC(=O)N2CCN(C[C@H]3C[C@H]4C=C[C@@H]3C4)CC2)cc1.
What is the InChIKey of 1-[4-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
The InChIKey is PSSBCZKPPVJWCN-IPMKNSEASA-N. The full InChI is InChI=1S/C21H28N2O2/c1-16-2-6-20(7-3-16)25-15-21(24)23-10-8-22(9-11-23)14-19-13-17-4-5-18(19)12-17/h2-7,17-19H,8-15H2,1H3/t17-,18+,19+/m0/s1.
What are the key properties of 1-[4-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
1-[4-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone has a molecular weight of 340.47 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone is sourced from PubChem (CID 99721298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).