[4-(3-cyclohexyloxy-2-hydroxypropyl)piperazin-4-ium-1-yl]-phenylmethanone chloride

C20H31ClN2O3 — CID 2930773

IUPAC[4-(3-cyclohexyloxy-2-hydroxypropyl)piperazin-4-ium-1-yl]-phenylmethanone chloride
SMILESO=C(c1ccccc1)N1CC[NH+](CC(O)COC2CCCCC2)CC1.[Cl-]
InChIInChI=1S/C20H30N2O3.ClH/c23-18(16-25-19-9-5-2-6-10-19)15-21-11-13-22(14-12-21)20(24)17-7-3-1-4-8-17;/h1,3-4,7-8,18-19,23H,2,5-6,9-16H2;1H
InChIKeySOXCQIXQCGFORS-UHFFFAOYSA-N
MW382.93 g/mol
LogP-2.26
Rot. Bonds6

About [4-(3-cyclohexyloxy-2-hydroxypropyl)piperazin-4-ium-1-yl]-phenylmethanone chloride

[4-(3-cyclohexyloxy-2-hydroxypropyl)piperazin-4-ium-1-yl]-phenylmethanone chloride (PubChem CID 2930773) has the molecular formula C20H31ClN2O3 and a molecular weight of 382.93 g/mol. Its IUPAC name is [4-(3-cyclohexyloxy-2-hydroxypropyl)piperazin-4-ium-1-yl]-phenylmethanone chloride.

Molecular Properties

Compound Name[4-(3-cyclohexyloxy-2-hydroxypropyl)piperazin-4-ium-1-yl]-phenylmethanone chloride
PubChem CID2930773
Molecular FormulaC20H31ClN2O3
Molecular Weight382.93 g/mol
Exact Mass382.20
IUPAC Name[4-(3-cyclohexyloxy-2-hydroxypropyl)piperazin-4-ium-1-yl]-phenylmethanone chloride
SMILESO=C(c1ccccc1)N1CC[NH+](CC(O)COC2CCCCC2)CC1.[Cl-]
InChIInChI=1S/C20H30N2O3.ClH/c23-18(16-25-19-9-5-2-6-10-19)15-21-11-13-22(14-12-21)20(24)17-7-3-1-4-8-17;/h1,3-4,7-8,18-19,23H,2,5-6,9-16H2;1H
InChIKeySOXCQIXQCGFORS-UHFFFAOYSA-N
XLogP-2.26
TPSA54.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.93
LogP ≤ 5-2.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(3-cyclohexyloxy-2-hydroxypropyl)piperazin-4-ium-1-yl]-phenylmethanone chloride?
The IUPAC name of [4-(3-cyclohexyloxy-2-hydroxypropyl)piperazin-4-ium-1-yl]-phenylmethanone chloride (CID 2930773) is [4-(3-cyclohexyloxy-2-hydroxypropyl)piperazin-4-ium-1-yl]-phenylmethanone chloride.
What is the SMILES notation for [4-(3-cyclohexyloxy-2-hydroxypropyl)piperazin-4-ium-1-yl]-phenylmethanone chloride?
The canonical SMILES for [4-(3-cyclohexyloxy-2-hydroxypropyl)piperazin-4-ium-1-yl]-phenylmethanone chloride is O=C(c1ccccc1)N1CC[NH+](CC(O)COC2CCCCC2)CC1.[Cl-].
What is the InChIKey of [4-(3-cyclohexyloxy-2-hydroxypropyl)piperazin-4-ium-1-yl]-phenylmethanone chloride?
The InChIKey is SOXCQIXQCGFORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3.ClH/c23-18(16-25-19-9-5-2-6-10-19)15-21-11-13-22(14-12-21)20(24)17-7-3-1-4-8-17;/h1,3-4,7-8,18-19,23H,2,5-6,9-16H2;1H.
What are the key properties of [4-(3-cyclohexyloxy-2-hydroxypropyl)piperazin-4-ium-1-yl]-phenylmethanone chloride?
[4-(3-cyclohexyloxy-2-hydroxypropyl)piperazin-4-ium-1-yl]-phenylmethanone chloride has a molecular weight of 382.93 g/mol, XLogP of -2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-cyclohexyloxy-2-hydroxypropyl)piperazin-4-ium-1-yl]-phenylmethanone chloride is sourced from PubChem (CID 2930773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).