[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(3-chlorophenyl)methanone;oxalic acid

C21H25ClN2O5 — CID 17384916

IUPAC[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(3-chlorophenyl)methanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1cccc(Cl)c1)N1CCN(CC2CC3C=CC2C3)CC1
InChIInChI=1S/C19H23ClN2O.C2H2O4/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;3-1(4)2(5)6/h1-5,12,14-15,17H,6-11,13H2;(H,3,4)(H,5,6)
InChIKeyWECDJGUTHIPKHG-UHFFFAOYSA-N
MW420.89 g/mol
LogP2.47
Rot. Bonds3

About [4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(3-chlorophenyl)methanone;oxalic acid

[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(3-chlorophenyl)methanone;oxalic acid (PubChem CID 17384916) has the molecular formula C21H25ClN2O5 and a molecular weight of 420.89 g/mol. Its IUPAC name is [4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(3-chlorophenyl)methanone;oxalic acid.

Molecular Properties

Compound Name[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(3-chlorophenyl)methanone;oxalic acid
PubChem CID17384916
Molecular FormulaC21H25ClN2O5
Molecular Weight420.89 g/mol
Exact Mass420.15
IUPAC Name[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(3-chlorophenyl)methanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1cccc(Cl)c1)N1CCN(CC2CC3C=CC2C3)CC1
InChIInChI=1S/C19H23ClN2O.C2H2O4/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;3-1(4)2(5)6/h1-5,12,14-15,17H,6-11,13H2;(H,3,4)(H,5,6)
InChIKeyWECDJGUTHIPKHG-UHFFFAOYSA-N
XLogP2.47
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 7354682
[4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-4-ium-1-yl]-(3-chlorophenyl)methanone
CID 6593190
[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-4-ium-1-yl]-(3-chlorophenyl)methanone
CID 11896899
[4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 98194660
[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 139403659
(3-chlorophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366065
[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 139403658
[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 18389439
[4-(2-chloroethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 39161623
[4-(2-bromoethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 80661118
(3-chlorophenyl)-[4-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]-1,4-diazepan-1-yl]methanone
CID 124626602
1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid
CID 652408

Frequently Asked Questions

What is the IUPAC name of [4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(3-chlorophenyl)methanone;oxalic acid?
The IUPAC name of [4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(3-chlorophenyl)methanone;oxalic acid (CID 17384916) is [4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(3-chlorophenyl)methanone;oxalic acid.
What is the SMILES notation for [4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(3-chlorophenyl)methanone;oxalic acid?
The canonical SMILES for [4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(3-chlorophenyl)methanone;oxalic acid is O=C(O)C(=O)O.O=C(c1cccc(Cl)c1)N1CCN(CC2CC3C=CC2C3)CC1.
What is the InChIKey of [4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(3-chlorophenyl)methanone;oxalic acid?
The InChIKey is WECDJGUTHIPKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O.C2H2O4/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;3-1(4)2(5)6/h1-5,12,14-15,17H,6-11,13H2;(H,3,4)(H,5,6).
What are the key properties of [4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(3-chlorophenyl)methanone;oxalic acid?
[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(3-chlorophenyl)methanone;oxalic acid has a molecular weight of 420.89 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(3-chlorophenyl)methanone;oxalic acid is sourced from PubChem (CID 17384916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).