1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid

C22H30N2O5 — CID 17385146

IUPAC1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1ccccc1CN1CCN(CC2CC3C=CC2C3)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H28N2O.C2H2O4/c1-23-20-5-3-2-4-18(20)14-21-8-10-22(11-9-21)15-19-13-16-6-7-17(19)12-16;3-1(4)2(5)6/h2-7,16-17,19H,8-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyJMFQYNQGCPCUTC-UHFFFAOYSA-N
MW402.49 g/mol
LogP2.18
Rot. Bonds5

About 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid

1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid (PubChem CID 17385146) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
PubChem CID17385146
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1ccccc1CN1CCN(CC2CC3C=CC2C3)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H28N2O.C2H2O4/c1-23-20-5-3-2-4-18(20)14-21-8-10-22(11-9-21)15-19-13-16-6-7-17(19)12-16;3-1(4)2(5)6/h2-7,16-17,19H,8-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyJMFQYNQGCPCUTC-UHFFFAOYSA-N
XLogP2.18
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 11897034
1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-methylphenyl)methyl]piperazine
CID 1270783
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine
CID 11880680
1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine
CID 11863963
1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(2-nitrophenyl)methyl]piperazine
CID 2900084
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 11893055
1-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine;oxalic acid
CID 24761997
1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 3145139
1-[(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17367068
[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 18389439
[4-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 7354682
1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
CID 17384967

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid (CID 17385146) is 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid is COc1ccccc1CN1CCN(CC2CC3C=CC2C3)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid?
The InChIKey is JMFQYNQGCPCUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O.C2H2O4/c1-23-20-5-3-2-4-18(20)14-21-8-10-22(11-9-21)15-19-13-16-6-7-17(19)12-16;3-1(4)2(5)6/h2-7,16-17,19H,8-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid?
1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid has a molecular weight of 402.49 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 17385146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).