1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(3-methylcyclohexyl)piperazine;oxalic acid

C21H34N2O4 — CID 17369814

IUPAC1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(3-methylcyclohexyl)piperazine;oxalic acid
SMILESCC1CCCC(N2CCN(CC3CC4C=CC3C4)CC2)C1.O=C(O)C(=O)O
InChIInChI=1S/C19H32N2.C2H2O4/c1-15-3-2-4-19(11-15)21-9-7-20(8-10-21)14-18-13-16-5-6-17(18)12-16;3-1(4)2(5)6/h5-6,15-19H,2-4,7-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyIEZVLWUAHPOLNW-UHFFFAOYSA-N
MW378.51 g/mol
LogP2.55
Rot. Bonds3

About 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(3-methylcyclohexyl)piperazine;oxalic acid

1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(3-methylcyclohexyl)piperazine;oxalic acid (PubChem CID 17369814) has the molecular formula C21H34N2O4 and a molecular weight of 378.51 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(3-methylcyclohexyl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(3-methylcyclohexyl)piperazine;oxalic acid
PubChem CID17369814
Molecular FormulaC21H34N2O4
Molecular Weight378.51 g/mol
Exact Mass378.25
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(3-methylcyclohexyl)piperazine;oxalic acid
SMILESCC1CCCC(N2CCN(CC3CC4C=CC3C4)CC2)C1.O=C(O)C(=O)O
InChIInChI=1S/C19H32N2.C2H2O4/c1-15-3-2-4-19(11-15)21-9-7-20(8-10-21)14-18-13-16-5-6-17(18)12-16;3-1(4)2(5)6/h5-6,15-19H,2-4,7-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyIEZVLWUAHPOLNW-UHFFFAOYSA-N
XLogP2.55
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 52.55
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(3-methylcyclohexyl)piperazine;oxalic acid?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(3-methylcyclohexyl)piperazine;oxalic acid (CID 17369814) is 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(3-methylcyclohexyl)piperazine;oxalic acid.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(3-methylcyclohexyl)piperazine;oxalic acid?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(3-methylcyclohexyl)piperazine;oxalic acid is CC1CCCC(N2CCN(CC3CC4C=CC3C4)CC2)C1.O=C(O)C(=O)O.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(3-methylcyclohexyl)piperazine;oxalic acid?
The InChIKey is IEZVLWUAHPOLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2.C2H2O4/c1-15-3-2-4-19(11-15)21-9-7-20(8-10-21)14-18-13-16-5-6-17(18)12-16;3-1(4)2(5)6/h5-6,15-19H,2-4,7-14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(3-methylcyclohexyl)piperazine;oxalic acid?
1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(3-methylcyclohexyl)piperazine;oxalic acid has a molecular weight of 378.51 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(3-methylcyclohexyl)piperazine;oxalic acid is sourced from PubChem (CID 17369814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).