[4-[1-(1-cyclohexyltetrazol-5-yl)butyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride

C20H31ClN6O2 — CID 24792460

IUPAC[4-[1-(1-cyclohexyltetrazol-5-yl)butyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride
SMILESCCCC(c1nnnn1C1CCCCC1)N1CCN(C(=O)c2ccco2)CC1.Cl
InChIInChI=1S/C20H30N6O2.ClH/c1-2-7-17(19-21-22-23-26(19)16-8-4-3-5-9-16)24-11-13-25(14-12-24)20(27)18-10-6-15-28-18;/h6,10,15-17H,2-5,7-9,11-14H2,1H3;1H
InChIKeyFDEAAMXHMSWDAI-UHFFFAOYSA-N
MW422.96 g/mol
LogP3.49
Rot. Bonds6

About [4-[1-(1-cyclohexyltetrazol-5-yl)butyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride

[4-[1-(1-cyclohexyltetrazol-5-yl)butyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride (PubChem CID 24792460) has the molecular formula C20H31ClN6O2 and a molecular weight of 422.96 g/mol. Its IUPAC name is [4-[1-(1-cyclohexyltetrazol-5-yl)butyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-[1-(1-cyclohexyltetrazol-5-yl)butyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride
PubChem CID24792460
Molecular FormulaC20H31ClN6O2
Molecular Weight422.96 g/mol
Exact Mass422.22
IUPAC Name[4-[1-(1-cyclohexyltetrazol-5-yl)butyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride
SMILESCCCC(c1nnnn1C1CCCCC1)N1CCN(C(=O)c2ccco2)CC1.Cl
InChIInChI=1S/C20H30N6O2.ClH/c1-2-7-17(19-21-22-23-26(19)16-8-4-3-5-9-16)24-11-13-25(14-12-24)20(27)18-10-6-15-28-18;/h6,10,15-17H,2-5,7-9,11-14H2,1H3;1H
InChIKeyFDEAAMXHMSWDAI-UHFFFAOYSA-N
XLogP3.49
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(1-cyclohexyltetrazol-5-yl)butyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride?
The IUPAC name of [4-[1-(1-cyclohexyltetrazol-5-yl)butyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride (CID 24792460) is [4-[1-(1-cyclohexyltetrazol-5-yl)butyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride.
What is the SMILES notation for [4-[1-(1-cyclohexyltetrazol-5-yl)butyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride?
The canonical SMILES for [4-[1-(1-cyclohexyltetrazol-5-yl)butyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride is CCCC(c1nnnn1C1CCCCC1)N1CCN(C(=O)c2ccco2)CC1.Cl.
What is the InChIKey of [4-[1-(1-cyclohexyltetrazol-5-yl)butyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride?
The InChIKey is FDEAAMXHMSWDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O2.ClH/c1-2-7-17(19-21-22-23-26(19)16-8-4-3-5-9-16)24-11-13-25(14-12-24)20(27)18-10-6-15-28-18;/h6,10,15-17H,2-5,7-9,11-14H2,1H3;1H.
What are the key properties of [4-[1-(1-cyclohexyltetrazol-5-yl)butyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride?
[4-[1-(1-cyclohexyltetrazol-5-yl)butyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride has a molecular weight of 422.96 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(1-cyclohexyltetrazol-5-yl)butyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride is sourced from PubChem (CID 24792460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).