3-[1-(2-iodoacetyl)piperidin-4-yl]-1H-benzimidazol-2-one

C14H16IN3O2 — CID 91755024

IUPAC3-[1-(2-iodoacetyl)piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=C(CI)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C14H16IN3O2/c15-9-13(19)17-7-5-10(6-8-17)18-12-4-2-1-3-11(12)16-14(18)20/h1-4,10H,5-9H2,(H,16,20)
InChIKeyKKSILXHLGYNQMZ-UHFFFAOYSA-N
MW385.21 g/mol
LogP1.93
Rot. Bonds2

About 3-[1-(2-iodoacetyl)piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-(2-iodoacetyl)piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 91755024) has the molecular formula C14H16IN3O2 and a molecular weight of 385.21 g/mol. Its IUPAC name is 3-[1-(2-iodoacetyl)piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-(2-iodoacetyl)piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID91755024
Molecular FormulaC14H16IN3O2
Molecular Weight385.21 g/mol
Exact Mass385.03
IUPAC Name3-[1-(2-iodoacetyl)piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=C(CI)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C14H16IN3O2/c15-9-13(19)17-7-5-10(6-8-17)18-12-4-2-1-3-11(12)16-14(18)20/h1-4,10H,5-9H2,(H,16,20)
InChIKeyKKSILXHLGYNQMZ-UHFFFAOYSA-N
XLogP1.93
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.21
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-iodoacetyl)piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-(2-iodoacetyl)piperidin-4-yl]-1H-benzimidazol-2-one (CID 91755024) is 3-[1-(2-iodoacetyl)piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-(2-iodoacetyl)piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-(2-iodoacetyl)piperidin-4-yl]-1H-benzimidazol-2-one is O=C(CI)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 3-[1-(2-iodoacetyl)piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is KKSILXHLGYNQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16IN3O2/c15-9-13(19)17-7-5-10(6-8-17)18-12-4-2-1-3-11(12)16-14(18)20/h1-4,10H,5-9H2,(H,16,20).
What are the key properties of 3-[1-(2-iodoacetyl)piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-(2-iodoacetyl)piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 385.21 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-iodoacetyl)piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 91755024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).