1-(furan-2-ylmethyl)-4-(4-phenylcyclohexyl)piperazine-1,4-diium

C21H30N2O+2 — CID 4745803

IUPAC1-(furan-2-ylmethyl)-4-(4-phenylcyclohexyl)piperazine-1,4-diium
SMILESc1ccc(C2CCC([NH+]3CC[NH+](Cc4ccco4)CC3)CC2)cc1
InChIInChI=1S/C21H28N2O/c1-2-5-18(6-3-1)19-8-10-20(11-9-19)23-14-12-22(13-15-23)17-21-7-4-16-24-21/h1-7,16,19-20H,8-15,17H2/p+2
InChIKeyKNTRDZOWIDYRQK-UHFFFAOYSA-P
MW326.48 g/mol
LogP1.29
Rot. Bonds4

About 1-(furan-2-ylmethyl)-4-(4-phenylcyclohexyl)piperazine-1,4-diium

1-(furan-2-ylmethyl)-4-(4-phenylcyclohexyl)piperazine-1,4-diium (PubChem CID 4745803) has the molecular formula C21H30N2O+2 and a molecular weight of 326.48 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-4-(4-phenylcyclohexyl)piperazine-1,4-diium.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-4-(4-phenylcyclohexyl)piperazine-1,4-diium
PubChem CID4745803
Molecular FormulaC21H30N2O+2
Molecular Weight326.48 g/mol
Exact Mass326.23
IUPAC Name1-(furan-2-ylmethyl)-4-(4-phenylcyclohexyl)piperazine-1,4-diium
SMILESc1ccc(C2CCC([NH+]3CC[NH+](Cc4ccco4)CC3)CC2)cc1
InChIInChI=1S/C21H28N2O/c1-2-5-18(6-3-1)19-8-10-20(11-9-19)23-14-12-22(13-15-23)17-21-7-4-16-24-21/h1-7,16,19-20H,8-15,17H2/p+2
InChIKeyKNTRDZOWIDYRQK-UHFFFAOYSA-P
XLogP1.29
TPSA22.02 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-4-(4-phenylcyclohexyl)piperazine-1,4-diium?
The IUPAC name of 1-(furan-2-ylmethyl)-4-(4-phenylcyclohexyl)piperazine-1,4-diium (CID 4745803) is 1-(furan-2-ylmethyl)-4-(4-phenylcyclohexyl)piperazine-1,4-diium.
What is the SMILES notation for 1-(furan-2-ylmethyl)-4-(4-phenylcyclohexyl)piperazine-1,4-diium?
The canonical SMILES for 1-(furan-2-ylmethyl)-4-(4-phenylcyclohexyl)piperazine-1,4-diium is c1ccc(C2CCC([NH+]3CC[NH+](Cc4ccco4)CC3)CC2)cc1.
What is the InChIKey of 1-(furan-2-ylmethyl)-4-(4-phenylcyclohexyl)piperazine-1,4-diium?
The InChIKey is KNTRDZOWIDYRQK-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H28N2O/c1-2-5-18(6-3-1)19-8-10-20(11-9-19)23-14-12-22(13-15-23)17-21-7-4-16-24-21/h1-7,16,19-20H,8-15,17H2/p+2.
What are the key properties of 1-(furan-2-ylmethyl)-4-(4-phenylcyclohexyl)piperazine-1,4-diium?
1-(furan-2-ylmethyl)-4-(4-phenylcyclohexyl)piperazine-1,4-diium has a molecular weight of 326.48 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-4-(4-phenylcyclohexyl)piperazine-1,4-diium is sourced from PubChem (CID 4745803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).