[4-[3-(cyclohex-3-en-1-ylmethoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;hydrochloride

C21H31ClN2O3 — CID 6603666

IUPAC[4-[3-(cyclohex-3-en-1-ylmethoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;hydrochloride
SMILESCl.O=C(c1ccccc1)N1CCN(CC(O)COCC2CC=CCC2)CC1
InChIInChI=1S/C21H30N2O3.ClH/c24-20(17-26-16-18-7-3-1-4-8-18)15-22-11-13-23(14-12-22)21(25)19-9-5-2-6-10-19;/h1-3,5-6,9-10,18,20,24H,4,7-8,11-17H2;1H
InChIKeyVZXSAXWOVUBCIB-UHFFFAOYSA-N
MW394.94 g/mol
LogP2.60
Rot. Bonds7

About [4-[3-(cyclohex-3-en-1-ylmethoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;hydrochloride

[4-[3-(cyclohex-3-en-1-ylmethoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;hydrochloride (PubChem CID 6603666) has the molecular formula C21H31ClN2O3 and a molecular weight of 394.94 g/mol. Its IUPAC name is [4-[3-(cyclohex-3-en-1-ylmethoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;hydrochloride.

Molecular Properties

Compound Name[4-[3-(cyclohex-3-en-1-ylmethoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;hydrochloride
PubChem CID6603666
Molecular FormulaC21H31ClN2O3
Molecular Weight394.94 g/mol
Exact Mass394.20
IUPAC Name[4-[3-(cyclohex-3-en-1-ylmethoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;hydrochloride
SMILESCl.O=C(c1ccccc1)N1CCN(CC(O)COCC2CC=CCC2)CC1
InChIInChI=1S/C21H30N2O3.ClH/c24-20(17-26-16-18-7-3-1-4-8-18)15-22-11-13-23(14-12-22)21(25)19-9-5-2-6-10-19;/h1-3,5-6,9-10,18,20,24H,4,7-8,11-17H2;1H
InChIKeyVZXSAXWOVUBCIB-UHFFFAOYSA-N
XLogP2.60
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.94
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [4-[3-(cyclohex-3-en-1-ylmethoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;hydrochloride?
The IUPAC name of [4-[3-(cyclohex-3-en-1-ylmethoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;hydrochloride (CID 6603666) is [4-[3-(cyclohex-3-en-1-ylmethoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;hydrochloride.
What is the SMILES notation for [4-[3-(cyclohex-3-en-1-ylmethoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;hydrochloride?
The canonical SMILES for [4-[3-(cyclohex-3-en-1-ylmethoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;hydrochloride is Cl.O=C(c1ccccc1)N1CCN(CC(O)COCC2CC=CCC2)CC1.
What is the InChIKey of [4-[3-(cyclohex-3-en-1-ylmethoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;hydrochloride?
The InChIKey is VZXSAXWOVUBCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3.ClH/c24-20(17-26-16-18-7-3-1-4-8-18)15-22-11-13-23(14-12-22)21(25)19-9-5-2-6-10-19;/h1-3,5-6,9-10,18,20,24H,4,7-8,11-17H2;1H.
What are the key properties of [4-[3-(cyclohex-3-en-1-ylmethoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;hydrochloride?
[4-[3-(cyclohex-3-en-1-ylmethoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;hydrochloride has a molecular weight of 394.94 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(cyclohex-3-en-1-ylmethoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;hydrochloride is sourced from PubChem (CID 6603666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).