3-[1-(2-benzyl-3-methylbut-3-enyl)-3-methylpiperidin-4-yl]-N-methylaniline

C25H34N2 — CID 142943211

IUPAC3-[1-(2-benzyl-3-methylbut-3-enyl)-3-methylpiperidin-4-yl]-N-methylaniline
SMILESC=C(C)C(Cc1ccccc1)CN1CCC(c2cccc(NC)c2)C(C)C1
InChIInChI=1S/C25H34N2/c1-19(2)23(15-21-9-6-5-7-10-21)18-27-14-13-25(20(3)17-27)22-11-8-12-24(16-22)26-4/h5-12,16,20,23,25-26H,1,13-15,17-18H2,2-4H3
InChIKeyVLUVCUPJBLOZLA-UHFFFAOYSA-N
MW362.56 g/mol
LogP5.59
Rot. Bonds7

About 3-[1-(2-benzyl-3-methylbut-3-enyl)-3-methylpiperidin-4-yl]-N-methylaniline

3-[1-(2-benzyl-3-methylbut-3-enyl)-3-methylpiperidin-4-yl]-N-methylaniline (PubChem CID 142943211) has the molecular formula C25H34N2 and a molecular weight of 362.56 g/mol. Its IUPAC name is 3-[1-(2-benzyl-3-methylbut-3-enyl)-3-methylpiperidin-4-yl]-N-methylaniline.

Molecular Properties

Compound Name3-[1-(2-benzyl-3-methylbut-3-enyl)-3-methylpiperidin-4-yl]-N-methylaniline
PubChem CID142943211
Molecular FormulaC25H34N2
Molecular Weight362.56 g/mol
Exact Mass362.27
IUPAC Name3-[1-(2-benzyl-3-methylbut-3-enyl)-3-methylpiperidin-4-yl]-N-methylaniline
SMILESC=C(C)C(Cc1ccccc1)CN1CCC(c2cccc(NC)c2)C(C)C1
InChIInChI=1S/C25H34N2/c1-19(2)23(15-21-9-6-5-7-10-21)18-27-14-13-25(20(3)17-27)22-11-8-12-24(16-22)26-4/h5-12,16,20,23,25-26H,1,13-15,17-18H2,2-4H3
InChIKeyVLUVCUPJBLOZLA-UHFFFAOYSA-N
XLogP5.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.56
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-[1-(2-benzyl-3-methylbut-3-enyl)-3-methylpiperidin-4-yl]-N-methylaniline?
The IUPAC name of 3-[1-(2-benzyl-3-methylbut-3-enyl)-3-methylpiperidin-4-yl]-N-methylaniline (CID 142943211) is 3-[1-(2-benzyl-3-methylbut-3-enyl)-3-methylpiperidin-4-yl]-N-methylaniline.
What is the SMILES notation for 3-[1-(2-benzyl-3-methylbut-3-enyl)-3-methylpiperidin-4-yl]-N-methylaniline?
The canonical SMILES for 3-[1-(2-benzyl-3-methylbut-3-enyl)-3-methylpiperidin-4-yl]-N-methylaniline is C=C(C)C(Cc1ccccc1)CN1CCC(c2cccc(NC)c2)C(C)C1.
What is the InChIKey of 3-[1-(2-benzyl-3-methylbut-3-enyl)-3-methylpiperidin-4-yl]-N-methylaniline?
The InChIKey is VLUVCUPJBLOZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2/c1-19(2)23(15-21-9-6-5-7-10-21)18-27-14-13-25(20(3)17-27)22-11-8-12-24(16-22)26-4/h5-12,16,20,23,25-26H,1,13-15,17-18H2,2-4H3.
What are the key properties of 3-[1-(2-benzyl-3-methylbut-3-enyl)-3-methylpiperidin-4-yl]-N-methylaniline?
3-[1-(2-benzyl-3-methylbut-3-enyl)-3-methylpiperidin-4-yl]-N-methylaniline has a molecular weight of 362.56 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-benzyl-3-methylbut-3-enyl)-3-methylpiperidin-4-yl]-N-methylaniline is sourced from PubChem (CID 142943211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).