3-ethyl-6-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-benzimidazol-2-one

C16H21N3O4 — CID 138036070

IUPAC3-ethyl-6-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-benzimidazol-2-one
SMILESCCn1c(=O)[nH]c2cc(C(=O)N3CCCC(O)(CO)C3)ccc21
InChIInChI=1S/C16H21N3O4/c1-2-19-13-5-4-11(8-12(13)17-15(19)22)14(21)18-7-3-6-16(23,9-18)10-20/h4-5,8,20,23H,2-3,6-7,9-10H2,1H3,(H,17,22)
InChIKeyJPHSIZPFNQCIFN-UHFFFAOYSA-N
MW319.36 g/mol
LogP0.31
Rot. Bonds3

About 3-ethyl-6-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-benzimidazol-2-one

3-ethyl-6-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-benzimidazol-2-one (PubChem CID 138036070) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-ethyl-6-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-ethyl-6-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-benzimidazol-2-one
PubChem CID138036070
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name3-ethyl-6-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-benzimidazol-2-one
SMILESCCn1c(=O)[nH]c2cc(C(=O)N3CCCC(O)(CO)C3)ccc21
InChIInChI=1S/C16H21N3O4/c1-2-19-13-5-4-11(8-12(13)17-15(19)22)14(21)18-7-3-6-16(23,9-18)10-20/h4-5,8,20,23H,2-3,6-7,9-10H2,1H3,(H,17,22)
InChIKeyJPHSIZPFNQCIFN-UHFFFAOYSA-N
XLogP0.31
TPSA98.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-ethyl-6-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-benzimidazol-2-one (CID 138036070) is 3-ethyl-6-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-ethyl-6-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-ethyl-6-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-benzimidazol-2-one is CCn1c(=O)[nH]c2cc(C(=O)N3CCCC(O)(CO)C3)ccc21.
What is the InChIKey of 3-ethyl-6-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-benzimidazol-2-one?
The InChIKey is JPHSIZPFNQCIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-2-19-13-5-4-11(8-12(13)17-15(19)22)14(21)18-7-3-6-16(23,9-18)10-20/h4-5,8,20,23H,2-3,6-7,9-10H2,1H3,(H,17,22).
What are the key properties of 3-ethyl-6-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-benzimidazol-2-one?
3-ethyl-6-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-benzimidazol-2-one has a molecular weight of 319.36 g/mol, XLogP of 0.31, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 138036070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).