1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone

C21H27ClN2O2 — CID 139403732

IUPAC1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone
SMILESCc1cc(Cl)ccc1OCC(=O)N1CCN(CC2CC3C=CC2C3)CC1
InChIInChI=1S/C21H27ClN2O2/c1-15-10-19(22)4-5-20(15)26-14-21(25)24-8-6-23(7-9-24)13-18-12-16-2-3-17(18)11-16/h2-5,10,16-18H,6-9,11-14H2,1H3
InChIKeyAHHCYHMZAATFMR-UHFFFAOYSA-N
MW374.91 g/mol
LogP3.38
Rot. Bonds5

About 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone

1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone (PubChem CID 139403732) has the molecular formula C21H27ClN2O2 and a molecular weight of 374.91 g/mol. Its IUPAC name is 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone
PubChem CID139403732
Molecular FormulaC21H27ClN2O2
Molecular Weight374.91 g/mol
Exact Mass374.18
IUPAC Name1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone
SMILESCc1cc(Cl)ccc1OCC(=O)N1CCN(CC2CC3C=CC2C3)CC1
InChIInChI=1S/C21H27ClN2O2/c1-15-10-19(22)4-5-20(15)26-14-21(25)24-8-6-23(7-9-24)13-18-12-16-2-3-17(18)11-16/h2-5,10,16-18H,6-9,11-14H2,1H3
InChIKeyAHHCYHMZAATFMR-UHFFFAOYSA-N
XLogP3.38
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.91
LogP ≤ 53.38
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-(2,5-dichlorophenoxy)ethanone
CID 139403726
1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid
CID 652408
1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 9156731
2-(4-chloro-2-methylphenoxy)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 897056
2-(4-chloro-2-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403806
2-(4-chloro-2-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119559678
4-[2-(4-chloro-2-methylphenoxy)acetyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 32502691
2-(4-chloro-2-methylphenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 18120423
1-[2-(4-chloro-2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63032157
ethyl 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1-carboxylate
CID 98108430
2-(4-chloro-2-methylphenoxy)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 16583538
2-(4-chloro-2-methylphenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26381433

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone?
The IUPAC name of 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone (CID 139403732) is 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone?
The canonical SMILES for 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone is Cc1cc(Cl)ccc1OCC(=O)N1CCN(CC2CC3C=CC2C3)CC1.
What is the InChIKey of 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone?
The InChIKey is AHHCYHMZAATFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O2/c1-15-10-19(22)4-5-20(15)26-14-21(25)24-8-6-23(7-9-24)13-18-12-16-2-3-17(18)11-16/h2-5,10,16-18H,6-9,11-14H2,1H3.
What are the key properties of 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone?
1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone has a molecular weight of 374.91 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone is sourced from PubChem (CID 139403732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).