[4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-4-ium-1-yl]-(3-chlorophenyl)methanone

C19H24ClN2O+ — CID 6593190

IUPAC[4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-4-ium-1-yl]-(3-chlorophenyl)methanone
SMILESO=C(c1cccc(Cl)c1)N1CC[NH+](C[C@H]2C[C@@H]3C=C[C@H]2C3)CC1
InChIInChI=1S/C19H23ClN2O/c20-18-3-1-2-16(12-18)19(23)22-8-6-21(7-9-22)13-17-11-14-4-5-15(17)10-14/h1-5,12,14-15,17H,6-11,13H2/p+1/t14-,15+,17-/m1/s1
InChIKeyNUPOXGUGXABKNY-HLLBOEOZSA-O
MW331.87 g/mol
LogP1.89
Rot. Bonds3

About [4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-4-ium-1-yl]-(3-chlorophenyl)methanone

[4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-4-ium-1-yl]-(3-chlorophenyl)methanone (PubChem CID 6593190) has the molecular formula C19H24ClN2O+ and a molecular weight of 331.87 g/mol. Its IUPAC name is [4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-4-ium-1-yl]-(3-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-4-ium-1-yl]-(3-chlorophenyl)methanone
PubChem CID6593190
Molecular FormulaC19H24ClN2O+
Molecular Weight331.87 g/mol
Exact Mass331.16
IUPAC Name[4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-4-ium-1-yl]-(3-chlorophenyl)methanone
SMILESO=C(c1cccc(Cl)c1)N1CC[NH+](C[C@H]2C[C@@H]3C=C[C@H]2C3)CC1
InChIInChI=1S/C19H23ClN2O/c20-18-3-1-2-16(12-18)19(23)22-8-6-21(7-9-22)13-17-11-14-4-5-15(17)10-14/h1-5,12,14-15,17H,6-11,13H2/p+1/t14-,15+,17-/m1/s1
InChIKeyNUPOXGUGXABKNY-HLLBOEOZSA-O
XLogP1.89
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-4-ium-1-yl]-(3-chlorophenyl)methanone
CID 11896899
[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(3-chlorophenyl)methanone;oxalic acid
CID 17384916
[4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-4-ium-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 11861969
[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 18389438
(3-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone chloride
CID 18531723
(3-chlorophenyl)-[4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]methanone
CID 7108845
(3-chlorophenyl)-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]methanone
CID 7108846
(3-chlorophenyl)-(4-propan-2-ylpiperazin-4-ium-1-yl)methanone
CID 4743763
(3-chlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]methanone
CID 3562868
[4-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 7354682
1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-phenylpiperazin-1-ium
CID 11917664
(3-chlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 4745404

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-4-ium-1-yl]-(3-chlorophenyl)methanone?
The IUPAC name of [4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-4-ium-1-yl]-(3-chlorophenyl)methanone (CID 6593190) is [4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-4-ium-1-yl]-(3-chlorophenyl)methanone.
What is the SMILES notation for [4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-4-ium-1-yl]-(3-chlorophenyl)methanone?
The canonical SMILES for [4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-4-ium-1-yl]-(3-chlorophenyl)methanone is O=C(c1cccc(Cl)c1)N1CC[NH+](C[C@H]2C[C@@H]3C=C[C@H]2C3)CC1.
What is the InChIKey of [4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-4-ium-1-yl]-(3-chlorophenyl)methanone?
The InChIKey is NUPOXGUGXABKNY-HLLBOEOZSA-O. The full InChI is InChI=1S/C19H23ClN2O/c20-18-3-1-2-16(12-18)19(23)22-8-6-21(7-9-22)13-17-11-14-4-5-15(17)10-14/h1-5,12,14-15,17H,6-11,13H2/p+1/t14-,15+,17-/m1/s1.
What are the key properties of [4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-4-ium-1-yl]-(3-chlorophenyl)methanone?
[4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-4-ium-1-yl]-(3-chlorophenyl)methanone has a molecular weight of 331.87 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-4-ium-1-yl]-(3-chlorophenyl)methanone is sourced from PubChem (CID 6593190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).