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

C25H29N3O4 — CID 57269199

IUPAC3-[1-[[2-(2-acetylphenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC(=O)c1ccccc1C1(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)COCCO1
InChIInChI=1S/C25H29N3O4/c1-18(29)20-6-2-3-7-21(20)25(17-31-14-15-32-25)16-27-12-10-19(11-13-27)28-23-9-5-4-8-22(23)26-24(28)30/h2-9,19H,10-17H2,1H3,(H,26,30)
InChIKeyUSKGCDQNKJMRPT-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.11
Rot. Bonds5

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

3-[1-[[2-(2-acetylphenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 57269199) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 3-[1-[[2-(2-acetylphenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[2-(2-acetylphenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID57269199
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name3-[1-[[2-(2-acetylphenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC(=O)c1ccccc1C1(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)COCCO1
InChIInChI=1S/C25H29N3O4/c1-18(29)20-6-2-3-7-21(20)25(17-31-14-15-32-25)16-27-12-10-19(11-13-27)28-23-9-5-4-8-22(23)26-24(28)30/h2-9,19H,10-17H2,1H3,(H,26,30)
InChIKeyUSKGCDQNKJMRPT-UHFFFAOYSA-N
XLogP3.11
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[1-[[2-(2-acetylphenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one with MolForge

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Related Compounds

6-fluoro-3-[1-[[2-(2-fluorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 57303494
6-chloro-3-[1-[[2-(2-fluorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 57105046
2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide
CID 57054370
3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 56810285
3-[1-[2-hydroxy-3-(oxan-4-yloxy)propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 126785090
3-[1-[2-(oxolan-3-yl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968472
1-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]cyclopropane-1-carbonitrile
CID 172967768
3-[1-[(2-benzyl-1,4-dioxan-2-yl)methyl]piperidin-4-yl]-6-bromo-1H-benzimidazol-2-one
CID 70512358
2-chloro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide
CID 21428921
N,N-dimethyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanamide
CID 51078345
3-[1-[(5-methyloxolan-2-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968436
(E)-but-2-enedioic acid;3-[1-[(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 14171586

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-(2-acetylphenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[[2-(2-acetylphenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 57269199) is 3-[1-[[2-(2-acetylphenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[[2-(2-acetylphenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[[2-(2-acetylphenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is CC(=O)c1ccccc1C1(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)COCCO1.
What is the InChIKey of 3-[1-[[2-(2-acetylphenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is USKGCDQNKJMRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-18(29)20-6-2-3-7-21(20)25(17-31-14-15-32-25)16-27-12-10-19(11-13-27)28-23-9-5-4-8-22(23)26-24(28)30/h2-9,19H,10-17H2,1H3,(H,26,30).
What are the key properties of 3-[1-[[2-(2-acetylphenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[[2-(2-acetylphenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 435.52 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[2-(2-acetylphenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 57269199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).