3-[1-[[2-(3-chlorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C23H26ClN3O3 — CID 57147626

IUPAC3-[1-[[2-(3-chlorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(CC2(c3cccc(Cl)c3)COCCO2)CC1
InChIInChI=1S/C23H26ClN3O3/c24-18-5-3-4-17(14-18)23(16-29-12-13-30-23)15-26-10-8-19(9-11-26)27-21-7-2-1-6-20(21)25-22(27)28/h1-7,14,19H,8-13,15-16H2,(H,25,28)
InChIKeyPAAKMESOXNFIPY-UHFFFAOYSA-N
MW427.93 g/mol
LogP3.56
Rot. Bonds4

About 3-[1-[[2-(3-chlorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[[2-(3-chlorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 57147626) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is 3-[1-[[2-(3-chlorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[2-(3-chlorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID57147626
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC Name3-[1-[[2-(3-chlorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(CC2(c3cccc(Cl)c3)COCCO2)CC1
InChIInChI=1S/C23H26ClN3O3/c24-18-5-3-4-17(14-18)23(16-29-12-13-30-23)15-26-10-8-19(9-11-26)27-21-7-2-1-6-20(21)25-22(27)28/h1-7,14,19H,8-13,15-16H2,(H,25,28)
InChIKeyPAAKMESOXNFIPY-UHFFFAOYSA-N
XLogP3.56
TPSA59.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-(3-chlorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[[2-(3-chlorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 57147626) is 3-[1-[[2-(3-chlorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[[2-(3-chlorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[[2-(3-chlorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(CC2(c3cccc(Cl)c3)COCCO2)CC1.
What is the InChIKey of 3-[1-[[2-(3-chlorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is PAAKMESOXNFIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3/c24-18-5-3-4-17(14-18)23(16-29-12-13-30-23)15-26-10-8-19(9-11-26)27-21-7-2-1-6-20(21)25-22(27)28/h1-7,14,19H,8-13,15-16H2,(H,25,28).
What are the key properties of 3-[1-[[2-(3-chlorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[[2-(3-chlorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 427.93 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[2-(3-chlorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 57147626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).