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

C24H29N3O3 — CID 56991270

IUPAC3-[1-[1-(1,4-dioxan-2-yl)-2-phenylethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(C(Cc2ccccc2)C2COCCO2)CC1
InChIInChI=1S/C24H29N3O3/c28-24-25-20-8-4-5-9-21(20)27(24)19-10-12-26(13-11-19)22(23-17-29-14-15-30-23)16-18-6-2-1-3-7-18/h1-9,19,22-23H,10-17H2,(H,25,28)
InChIKeyQAKDGCGDXISAKX-UHFFFAOYSA-N
MW407.51 g/mol
LogP2.99
Rot. Bonds5

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

3-[1-[1-(1,4-dioxan-2-yl)-2-phenylethyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 56991270) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 3-[1-[1-(1,4-dioxan-2-yl)-2-phenylethyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[1-(1,4-dioxan-2-yl)-2-phenylethyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID56991270
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name3-[1-[1-(1,4-dioxan-2-yl)-2-phenylethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(C(Cc2ccccc2)C2COCCO2)CC1
InChIInChI=1S/C24H29N3O3/c28-24-25-20-8-4-5-9-21(20)27(24)19-10-12-26(13-11-19)22(23-17-29-14-15-30-23)16-18-6-2-1-3-7-18/h1-9,19,22-23H,10-17H2,(H,25,28)
InChIKeyQAKDGCGDXISAKX-UHFFFAOYSA-N
XLogP2.99
TPSA59.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(1,4-dioxan-2-yl)-2-phenylethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[1-(1,4-dioxan-2-yl)-2-phenylethyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 56991270) is 3-[1-[1-(1,4-dioxan-2-yl)-2-phenylethyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[1-(1,4-dioxan-2-yl)-2-phenylethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[1-(1,4-dioxan-2-yl)-2-phenylethyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(C(Cc2ccccc2)C2COCCO2)CC1.
What is the InChIKey of 3-[1-[1-(1,4-dioxan-2-yl)-2-phenylethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is QAKDGCGDXISAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c28-24-25-20-8-4-5-9-21(20)27(24)19-10-12-26(13-11-19)22(23-17-29-14-15-30-23)16-18-6-2-1-3-7-18/h1-9,19,22-23H,10-17H2,(H,25,28).
What are the key properties of 3-[1-[1-(1,4-dioxan-2-yl)-2-phenylethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[1-(1,4-dioxan-2-yl)-2-phenylethyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 407.51 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(1,4-dioxan-2-yl)-2-phenylethyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 56991270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).