1-benzyl-4-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]piperazine

C21H30N2 — CID 2846021

IUPAC1-benzyl-4-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]piperazine
SMILESC=C(C)C1CC=C(CN2CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C21H30N2/c1-18(2)21-10-8-20(9-11-21)17-23-14-12-22(13-15-23)16-19-6-4-3-5-7-19/h3-8,21H,1,9-17H2,2H3
InChIKeyOWKZMPVHIVLZEX-UHFFFAOYSA-N
MW310.48 g/mol
LogP4.11
Rot. Bonds5

About 1-benzyl-4-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]piperazine

1-benzyl-4-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]piperazine (PubChem CID 2846021) has the molecular formula C21H30N2 and a molecular weight of 310.48 g/mol. Its IUPAC name is 1-benzyl-4-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]piperazine
PubChem CID2846021
Molecular FormulaC21H30N2
Molecular Weight310.48 g/mol
Exact Mass310.24
IUPAC Name1-benzyl-4-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]piperazine
SMILESC=C(C)C1CC=C(CN2CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C21H30N2/c1-18(2)21-10-8-20(9-11-21)17-23-14-12-22(13-15-23)16-19-6-4-3-5-7-19/h3-8,21H,1,9-17H2,2H3
InChIKeyOWKZMPVHIVLZEX-UHFFFAOYSA-N
XLogP4.11
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.11
H-Bond Donors ≤ 50
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 1-benzyl-4-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]piperazine?
The IUPAC name of 1-benzyl-4-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]piperazine (CID 2846021) is 1-benzyl-4-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]piperazine?
The canonical SMILES for 1-benzyl-4-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]piperazine is C=C(C)C1CC=C(CN2CCN(Cc3ccccc3)CC2)CC1.
What is the InChIKey of 1-benzyl-4-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]piperazine?
The InChIKey is OWKZMPVHIVLZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2/c1-18(2)21-10-8-20(9-11-21)17-23-14-12-22(13-15-23)16-19-6-4-3-5-7-19/h3-8,21H,1,9-17H2,2H3.
What are the key properties of 1-benzyl-4-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]piperazine?
1-benzyl-4-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]piperazine has a molecular weight of 310.48 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]piperazine is sourced from PubChem (CID 2846021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).