3-[[1-[1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]methyl]-1H-benzimidazol-2-one

C25H33N3O5 — CID 15585646

IUPAC3-[[1-[1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]methyl]-1H-benzimidazol-2-one
SMILESCOc1cc(C(O)C(C)N2CCC(Cn3c(=O)[nH]c4ccccc43)CC2)cc(OC)c1OC
InChIInChI=1S/C25H33N3O5/c1-16(23(29)18-13-21(31-2)24(33-4)22(14-18)32-3)27-11-9-17(10-12-27)15-28-20-8-6-5-7-19(20)26-25(28)30/h5-8,13-14,16-17,23,29H,9-12,15H2,1-4H3,(H,26,30)
InChIKeyDSYRNPQUZPBAGL-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.19
Rot. Bonds8

About 3-[[1-[1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]methyl]-1H-benzimidazol-2-one

3-[[1-[1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]methyl]-1H-benzimidazol-2-one (PubChem CID 15585646) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is 3-[[1-[1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]methyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[[1-[1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]methyl]-1H-benzimidazol-2-one
PubChem CID15585646
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Name3-[[1-[1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]methyl]-1H-benzimidazol-2-one
SMILESCOc1cc(C(O)C(C)N2CCC(Cn3c(=O)[nH]c4ccccc43)CC2)cc(OC)c1OC
InChIInChI=1S/C25H33N3O5/c1-16(23(29)18-13-21(31-2)24(33-4)22(14-18)32-3)27-11-9-17(10-12-27)15-28-20-8-6-5-7-19(20)26-25(28)30/h5-8,13-14,16-17,23,29H,9-12,15H2,1-4H3,(H,26,30)
InChIKeyDSYRNPQUZPBAGL-UHFFFAOYSA-N
XLogP3.19
TPSA88.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[1-[1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]methyl]-1H-benzimidazol-2-one with MolForge

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Related Compounds

3-(cyclopropylmethyl)-1H-benzimidazol-2-one
CID 57436030
4-methoxy-3-[(1-propan-2-ylpiperidin-4-yl)methyl]-1H-benzimidazol-2-one
CID 117208684
3-[[1-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperidin-3-yl]methyl]-1H-benzimidazol-2-one
CID 54026505
3-(piperidin-4-ylmethyl)-1H-benzimidazol-2-one
CID 15585637
6-methoxy-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-benzimidazol-2-one
CID 117207108
5-methyl-3-[(1-propan-2-ylpiperidin-4-yl)methyl]-1H-benzimidazol-2-one
CID 117207858
3-[(3R,4R)-3-methyl-1-[1-oxo-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 70535443
3,4,5-trimethoxy-N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]benzamide
CID 110419706
5-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]-1,3-dihydrobenzimidazol-2-one
CID 14678964
1-(cyclopropylmethyl)-6-(3,4,5-trimethoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-one
CID 46235725
3-(oxolan-3-ylmethyl)-1H-benzimidazol-2-one
CID 117206200
3-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-1H-benzimidazol-2-one
CID 13105612

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]methyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[[1-[1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]methyl]-1H-benzimidazol-2-one (CID 15585646) is 3-[[1-[1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]methyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[[1-[1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]methyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[[1-[1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]methyl]-1H-benzimidazol-2-one is COc1cc(C(O)C(C)N2CCC(Cn3c(=O)[nH]c4ccccc43)CC2)cc(OC)c1OC.
What is the InChIKey of 3-[[1-[1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]methyl]-1H-benzimidazol-2-one?
The InChIKey is DSYRNPQUZPBAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-16(23(29)18-13-21(31-2)24(33-4)22(14-18)32-3)27-11-9-17(10-12-27)15-28-20-8-6-5-7-19(20)26-25(28)30/h5-8,13-14,16-17,23,29H,9-12,15H2,1-4H3,(H,26,30).
What are the key properties of 3-[[1-[1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]methyl]-1H-benzimidazol-2-one?
3-[[1-[1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]methyl]-1H-benzimidazol-2-one has a molecular weight of 455.56 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]methyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 15585646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).