3-[[1-[3-(4-chlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-3-ethyl-1H-benzimidazol-3-ium-2-one

C24H31ClN3O3+ — CID 90923938

IUPAC3-[[1-[3-(4-chlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-3-ethyl-1H-benzimidazol-3-ium-2-one
SMILESCC[N+]1(CC2CCN(CC(O)COc3ccc(Cl)cc3)CC2)C(=O)Nc2ccccc21
InChIInChI=1S/C24H30ClN3O3/c1-2-28(23-6-4-3-5-22(23)26-24(28)30)16-18-11-13-27(14-12-18)15-20(29)17-31-21-9-7-19(25)8-10-21/h3-10,18,20,29H,2,11-17H2,1H3/p+1
InChIKeyUJCBANPBTKZCBH-UHFFFAOYSA-O
MW444.98 g/mol
LogP4.36
Rot. Bonds8

About 3-[[1-[3-(4-chlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-3-ethyl-1H-benzimidazol-3-ium-2-one

3-[[1-[3-(4-chlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-3-ethyl-1H-benzimidazol-3-ium-2-one (PubChem CID 90923938) has the molecular formula C24H31ClN3O3+ and a molecular weight of 444.98 g/mol. Its IUPAC name is 3-[[1-[3-(4-chlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-3-ethyl-1H-benzimidazol-3-ium-2-one.

Molecular Properties

Compound Name3-[[1-[3-(4-chlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-3-ethyl-1H-benzimidazol-3-ium-2-one
PubChem CID90923938
Molecular FormulaC24H31ClN3O3+
Molecular Weight444.98 g/mol
Exact Mass444.20
IUPAC Name3-[[1-[3-(4-chlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-3-ethyl-1H-benzimidazol-3-ium-2-one
SMILESCC[N+]1(CC2CCN(CC(O)COc3ccc(Cl)cc3)CC2)C(=O)Nc2ccccc21
InChIInChI=1S/C24H30ClN3O3/c1-2-28(23-6-4-3-5-22(23)26-24(28)30)16-18-11-13-27(14-12-18)15-20(29)17-31-21-9-7-19(25)8-10-21/h3-10,18,20,29H,2,11-17H2,1H3/p+1
InChIKeyUJCBANPBTKZCBH-UHFFFAOYSA-O
XLogP4.36
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.98
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(4-chlorophenoxy)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol
CID 53464119
N-[1-[3-(4-chlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]-N-methylacetamide
CID 49231615
1-(4-chlorophenoxy)-3-[4-(2-methoxyphenyl)piperidin-1-yl]propan-2-ol
CID 74227411
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 71960280
1-(4-chlorophenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3747847
1-[3-(4-chlorophenoxy)-2-hydroxypropyl]-N-methylpiperidine-3-carboxamide
CID 111113624
1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-phenoxypropan-2-ol
CID 111113995
1-(4-chlorophenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol chloride
CID 53352471
1-(4-chlorophenoxy)-3-(4-cyclopentylpiperazin-1-yl)propan-2-ol
CID 110887687
1-(4-chlorophenoxy)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3859453
1-[(2S)-3-[4-[1-[4-[(2S)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]ethyl]phenoxy]-2-hydroxypropyl]-3-(4-chlorophenyl)imidazolidin-2-one
CID 143892738
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 19133200

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-(4-chlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-3-ethyl-1H-benzimidazol-3-ium-2-one?
The IUPAC name of 3-[[1-[3-(4-chlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-3-ethyl-1H-benzimidazol-3-ium-2-one (CID 90923938) is 3-[[1-[3-(4-chlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-3-ethyl-1H-benzimidazol-3-ium-2-one.
What is the SMILES notation for 3-[[1-[3-(4-chlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-3-ethyl-1H-benzimidazol-3-ium-2-one?
The canonical SMILES for 3-[[1-[3-(4-chlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-3-ethyl-1H-benzimidazol-3-ium-2-one is CC[N+]1(CC2CCN(CC(O)COc3ccc(Cl)cc3)CC2)C(=O)Nc2ccccc21.
What is the InChIKey of 3-[[1-[3-(4-chlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-3-ethyl-1H-benzimidazol-3-ium-2-one?
The InChIKey is UJCBANPBTKZCBH-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H30ClN3O3/c1-2-28(23-6-4-3-5-22(23)26-24(28)30)16-18-11-13-27(14-12-18)15-20(29)17-31-21-9-7-19(25)8-10-21/h3-10,18,20,29H,2,11-17H2,1H3/p+1.
What are the key properties of 3-[[1-[3-(4-chlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-3-ethyl-1H-benzimidazol-3-ium-2-one?
3-[[1-[3-(4-chlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-3-ethyl-1H-benzimidazol-3-ium-2-one has a molecular weight of 444.98 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[3-(4-chlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-3-ethyl-1H-benzimidazol-3-ium-2-one is sourced from PubChem (CID 90923938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).