4-[[1-[2-hydroxy-3-[(6-methyl-2H-benzotriazol-4-yl)oxy]propyl]piperidin-4-yl]methoxy]-1,3-dihydrobenzimidazol-2-one;hydrochloride

C23H29ClN6O4 — CID 70573549

IUPAC4-[[1-[2-hydroxy-3-[(6-methyl-2H-benzotriazol-4-yl)oxy]propyl]piperidin-4-yl]methoxy]-1,3-dihydrobenzimidazol-2-one;hydrochloride
SMILESCc1cc(OCC(O)CN2CCC(COc3cccc4[nH]c(=O)[nH]c34)CC2)c2n[nH]nc2c1.Cl
InChIInChI=1S/C23H28N6O4.ClH/c1-14-9-18-22(27-28-26-18)20(10-14)33-13-16(30)11-29-7-5-15(6-8-29)12-32-19-4-2-3-17-21(19)25-23(31)24-17;/h2-4,9-10,15-16,30H,5-8,11-13H2,1H3,(H2,24,25,31)(H,26,27,28);1H
InChIKeyDUMXNNSMXGZAON-UHFFFAOYSA-N
MW488.98 g/mol
LogP2.39
Rot. Bonds8

About 4-[[1-[2-hydroxy-3-[(6-methyl-2H-benzotriazol-4-yl)oxy]propyl]piperidin-4-yl]methoxy]-1,3-dihydrobenzimidazol-2-one;hydrochloride

4-[[1-[2-hydroxy-3-[(6-methyl-2H-benzotriazol-4-yl)oxy]propyl]piperidin-4-yl]methoxy]-1,3-dihydrobenzimidazol-2-one;hydrochloride (PubChem CID 70573549) has the molecular formula C23H29ClN6O4 and a molecular weight of 488.98 g/mol. Its IUPAC name is 4-[[1-[2-hydroxy-3-[(6-methyl-2H-benzotriazol-4-yl)oxy]propyl]piperidin-4-yl]methoxy]-1,3-dihydrobenzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name4-[[1-[2-hydroxy-3-[(6-methyl-2H-benzotriazol-4-yl)oxy]propyl]piperidin-4-yl]methoxy]-1,3-dihydrobenzimidazol-2-one;hydrochloride
PubChem CID70573549
Molecular FormulaC23H29ClN6O4
Molecular Weight488.98 g/mol
Exact Mass488.19
IUPAC Name4-[[1-[2-hydroxy-3-[(6-methyl-2H-benzotriazol-4-yl)oxy]propyl]piperidin-4-yl]methoxy]-1,3-dihydrobenzimidazol-2-one;hydrochloride
SMILESCc1cc(OCC(O)CN2CCC(COc3cccc4[nH]c(=O)[nH]c34)CC2)c2n[nH]nc2c1.Cl
InChIInChI=1S/C23H28N6O4.ClH/c1-14-9-18-22(27-28-26-18)20(10-14)33-13-16(30)11-29-7-5-15(6-8-29)12-32-19-4-2-3-17-21(19)25-23(31)24-17;/h2-4,9-10,15-16,30H,5-8,11-13H2,1H3,(H2,24,25,31)(H,26,27,28);1H
InChIKeyDUMXNNSMXGZAON-UHFFFAOYSA-N
XLogP2.39
TPSA132.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.98
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-hydroxy-3-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]propoxy]-1,3-dihydrobenzimidazol-2-one
CID 20570842
1-(9H-carbazol-4-yloxy)-3-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]propan-2-ol;hydrochloride
CID 162308822
1-(9H-carbazol-4-yloxy)-3-[4-[(2-methoxyphenoxy)methyl]piperidin-1-yl]propan-2-ol;hydrochloride
CID 162317183
4-[2-hydroxy-3-[4-(phenoxymethyl)piperidin-1-yl]propoxy]-1H-indole-2-carboxylic acid
CID 21327275
4-[2-hydroxy-3-[4-(phenoxymethyl)piperidin-1-yl]propoxy]-N,N-dimethyl-1H-indole-2-carboxamide
CID 154004811
4-[2-hydroxy-3-[4-[(2-methoxyphenoxy)methyl]piperidin-1-yl]propoxy]-1,3-dihydroindol-2-one
CID 70573175
4-[(2R)-3-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one
CID 70001707
4-[(2R)-3-[[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]methylamino]-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one
CID 70007918
benzoic acid;1-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]-3-[4-(phenoxymethyl)piperidin-1-yl]propan-2-ol
CID 21327281
1-[4-(ethoxymethyl)piperidin-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 111122489
ethyl 6-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]pyridine-3-carboxylate
CID 20760338
1-[4-[4-[[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-3-phenylurea
CID 10210674

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-hydroxy-3-[(6-methyl-2H-benzotriazol-4-yl)oxy]propyl]piperidin-4-yl]methoxy]-1,3-dihydrobenzimidazol-2-one;hydrochloride?
The IUPAC name of 4-[[1-[2-hydroxy-3-[(6-methyl-2H-benzotriazol-4-yl)oxy]propyl]piperidin-4-yl]methoxy]-1,3-dihydrobenzimidazol-2-one;hydrochloride (CID 70573549) is 4-[[1-[2-hydroxy-3-[(6-methyl-2H-benzotriazol-4-yl)oxy]propyl]piperidin-4-yl]methoxy]-1,3-dihydrobenzimidazol-2-one;hydrochloride.
What is the SMILES notation for 4-[[1-[2-hydroxy-3-[(6-methyl-2H-benzotriazol-4-yl)oxy]propyl]piperidin-4-yl]methoxy]-1,3-dihydrobenzimidazol-2-one;hydrochloride?
The canonical SMILES for 4-[[1-[2-hydroxy-3-[(6-methyl-2H-benzotriazol-4-yl)oxy]propyl]piperidin-4-yl]methoxy]-1,3-dihydrobenzimidazol-2-one;hydrochloride is Cc1cc(OCC(O)CN2CCC(COc3cccc4[nH]c(=O)[nH]c34)CC2)c2n[nH]nc2c1.Cl.
What is the InChIKey of 4-[[1-[2-hydroxy-3-[(6-methyl-2H-benzotriazol-4-yl)oxy]propyl]piperidin-4-yl]methoxy]-1,3-dihydrobenzimidazol-2-one;hydrochloride?
The InChIKey is DUMXNNSMXGZAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O4.ClH/c1-14-9-18-22(27-28-26-18)20(10-14)33-13-16(30)11-29-7-5-15(6-8-29)12-32-19-4-2-3-17-21(19)25-23(31)24-17;/h2-4,9-10,15-16,30H,5-8,11-13H2,1H3,(H2,24,25,31)(H,26,27,28);1H.
What are the key properties of 4-[[1-[2-hydroxy-3-[(6-methyl-2H-benzotriazol-4-yl)oxy]propyl]piperidin-4-yl]methoxy]-1,3-dihydrobenzimidazol-2-one;hydrochloride?
4-[[1-[2-hydroxy-3-[(6-methyl-2H-benzotriazol-4-yl)oxy]propyl]piperidin-4-yl]methoxy]-1,3-dihydrobenzimidazol-2-one;hydrochloride has a molecular weight of 488.98 g/mol, XLogP of 2.39, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-hydroxy-3-[(6-methyl-2H-benzotriazol-4-yl)oxy]propyl]piperidin-4-yl]methoxy]-1,3-dihydrobenzimidazol-2-one;hydrochloride is sourced from PubChem (CID 70573549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).