1-(2-bicyclo[3.2.1]oct-6-enylmethyl)-4-(2-methylphenyl)piperazine;ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]piperidine-1-carboxylate

C40H59N5O2 — CID 143025720

IUPAC1-(2-bicyclo[3.2.1]oct-6-enylmethyl)-4-(2-methylphenyl)piperazine;ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCN(c3cc(C)ccc3C)CC2)CC1.Cc1ccccc1N1CCN(CC2CCC3C=CC2C3)CC1
InChIInChI=1S/C20H31N3O2.C20H28N2/c1-4-25-20(24)23-9-7-18(8-10-23)21-11-13-22(14-12-21)19-15-16(2)5-6-17(19)3;1-16-4-2-3-5-20(16)22-12-10-21(11-13-22)15-19-9-7-17-6-8-18(19)14-17/h5-6,15,18H,4,7-14H2,1-3H3;2-6,8,17-19H,7,9-15H2,1H3
InChIKeyYMCBRYVBRDAGBQ-UHFFFAOYSA-N
MW641.95 g/mol
LogP6.77
Rot. Bonds6

About 1-(2-bicyclo[3.2.1]oct-6-enylmethyl)-4-(2-methylphenyl)piperazine;ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]piperidine-1-carboxylate

1-(2-bicyclo[3.2.1]oct-6-enylmethyl)-4-(2-methylphenyl)piperazine;ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]piperidine-1-carboxylate (PubChem CID 143025720) has the molecular formula C40H59N5O2 and a molecular weight of 641.95 g/mol. Its IUPAC name is 1-(2-bicyclo[3.2.1]oct-6-enylmethyl)-4-(2-methylphenyl)piperazine;ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name1-(2-bicyclo[3.2.1]oct-6-enylmethyl)-4-(2-methylphenyl)piperazine;ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]piperidine-1-carboxylate
PubChem CID143025720
Molecular FormulaC40H59N5O2
Molecular Weight641.95 g/mol
Exact Mass641.47
IUPAC Name1-(2-bicyclo[3.2.1]oct-6-enylmethyl)-4-(2-methylphenyl)piperazine;ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCN(c3cc(C)ccc3C)CC2)CC1.Cc1ccccc1N1CCN(CC2CCC3C=CC2C3)CC1
InChIInChI=1S/C20H31N3O2.C20H28N2/c1-4-25-20(24)23-9-7-18(8-10-23)21-11-13-22(14-12-21)19-15-16(2)5-6-17(19)3;1-16-4-2-3-5-20(16)22-12-10-21(11-13-22)15-19-9-7-17-6-8-18(19)14-17/h5-6,15,18H,4,7-14H2,1-3H3;2-6,8,17-19H,7,9-15H2,1H3
InChIKeyYMCBRYVBRDAGBQ-UHFFFAOYSA-N
XLogP6.77
TPSA42.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.95
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[3.2.1]oct-6-enylmethyl)-4-(2-methylphenyl)piperazine;ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of 1-(2-bicyclo[3.2.1]oct-6-enylmethyl)-4-(2-methylphenyl)piperazine;ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]piperidine-1-carboxylate (CID 143025720) is 1-(2-bicyclo[3.2.1]oct-6-enylmethyl)-4-(2-methylphenyl)piperazine;ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for 1-(2-bicyclo[3.2.1]oct-6-enylmethyl)-4-(2-methylphenyl)piperazine;ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for 1-(2-bicyclo[3.2.1]oct-6-enylmethyl)-4-(2-methylphenyl)piperazine;ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCN(c3cc(C)ccc3C)CC2)CC1.Cc1ccccc1N1CCN(CC2CCC3C=CC2C3)CC1.
What is the InChIKey of 1-(2-bicyclo[3.2.1]oct-6-enylmethyl)-4-(2-methylphenyl)piperazine;ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]piperidine-1-carboxylate?
The InChIKey is YMCBRYVBRDAGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2.C20H28N2/c1-4-25-20(24)23-9-7-18(8-10-23)21-11-13-22(14-12-21)19-15-16(2)5-6-17(19)3;1-16-4-2-3-5-20(16)22-12-10-21(11-13-22)15-19-9-7-17-6-8-18(19)14-17/h5-6,15,18H,4,7-14H2,1-3H3;2-6,8,17-19H,7,9-15H2,1H3.
What are the key properties of 1-(2-bicyclo[3.2.1]oct-6-enylmethyl)-4-(2-methylphenyl)piperazine;ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]piperidine-1-carboxylate?
1-(2-bicyclo[3.2.1]oct-6-enylmethyl)-4-(2-methylphenyl)piperazine;ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 641.95 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[3.2.1]oct-6-enylmethyl)-4-(2-methylphenyl)piperazine;ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 143025720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).