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

C24H31N3O5 — CID 3085983

IUPAC3-[1-[1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1cc(C(O)C(C)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc(OC)c1OC
InChIInChI=1S/C24H31N3O5/c1-15(22(28)16-13-20(30-2)23(32-4)21(14-16)31-3)26-11-9-17(10-12-26)27-19-8-6-5-7-18(19)25-24(27)29/h5-8,13-15,17,22,28H,9-12H2,1-4H3,(H,25,29)
InChIKeyYFUCUIJREZMSCX-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.11
Rot. Bonds7

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

3-[1-[1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 3085983) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is 3-[1-[1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID3085983
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name3-[1-[1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1cc(C(O)C(C)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc(OC)c1OC
InChIInChI=1S/C24H31N3O5/c1-15(22(28)16-13-20(30-2)23(32-4)21(14-16)31-3)26-11-9-17(10-12-26)27-19-8-6-5-7-18(19)25-24(27)29/h5-8,13-15,17,22,28H,9-12H2,1-4H3,(H,25,29)
InChIKeyYFUCUIJREZMSCX-UHFFFAOYSA-N
XLogP3.11
TPSA88.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 3085983) is 3-[1-[1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]-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]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one is COc1cc(C(O)C(C)N2CCC(n3c(=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]-1H-benzimidazol-2-one?
The InChIKey is YFUCUIJREZMSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-15(22(28)16-13-20(30-2)23(32-4)21(14-16)31-3)26-11-9-17(10-12-26)27-19-8-6-5-7-18(19)25-24(27)29/h5-8,13-15,17,22,28H,9-12H2,1-4H3,(H,25,29).
What are the key properties of 3-[1-[1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 441.53 g/mol, XLogP of 3.11, 7 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]-1H-benzimidazol-2-one is sourced from PubChem (CID 3085983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).