1-[2-(hydroxymethyl)-1,6-dimethylbenzimidazol-5-yl]heptan-1-one

C17H24N2O2 — CID 13060687

IUPAC1-[2-(hydroxymethyl)-1,6-dimethylbenzimidazol-5-yl]heptan-1-one
SMILESCCCCCCC(=O)c1cc2nc(CO)n(C)c2cc1C
InChIInChI=1S/C17H24N2O2/c1-4-5-6-7-8-16(21)13-10-14-15(9-12(13)2)19(3)17(11-20)18-14/h9-10,20H,4-8,11H2,1-3H3
InChIKeySCXSDMQALYLUDJ-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.53
Rot. Bonds7

About 1-[2-(hydroxymethyl)-1,6-dimethylbenzimidazol-5-yl]heptan-1-one

1-[2-(hydroxymethyl)-1,6-dimethylbenzimidazol-5-yl]heptan-1-one (PubChem CID 13060687) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-1,6-dimethylbenzimidazol-5-yl]heptan-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-1,6-dimethylbenzimidazol-5-yl]heptan-1-one
PubChem CID13060687
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name1-[2-(hydroxymethyl)-1,6-dimethylbenzimidazol-5-yl]heptan-1-one
SMILESCCCCCCC(=O)c1cc2nc(CO)n(C)c2cc1C
InChIInChI=1S/C17H24N2O2/c1-4-5-6-7-8-16(21)13-10-14-15(9-12(13)2)19(3)17(11-20)18-14/h9-10,20H,4-8,11H2,1-3H3
InChIKeySCXSDMQALYLUDJ-UHFFFAOYSA-N
XLogP3.53
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-1,6-dimethylbenzimidazol-5-yl]heptan-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)-1,6-dimethylbenzimidazol-5-yl]heptan-1-one (CID 13060687) is 1-[2-(hydroxymethyl)-1,6-dimethylbenzimidazol-5-yl]heptan-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)-1,6-dimethylbenzimidazol-5-yl]heptan-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)-1,6-dimethylbenzimidazol-5-yl]heptan-1-one is CCCCCCC(=O)c1cc2nc(CO)n(C)c2cc1C.
What is the InChIKey of 1-[2-(hydroxymethyl)-1,6-dimethylbenzimidazol-5-yl]heptan-1-one?
The InChIKey is SCXSDMQALYLUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-4-5-6-7-8-16(21)13-10-14-15(9-12(13)2)19(3)17(11-20)18-14/h9-10,20H,4-8,11H2,1-3H3.
What are the key properties of 1-[2-(hydroxymethyl)-1,6-dimethylbenzimidazol-5-yl]heptan-1-one?
1-[2-(hydroxymethyl)-1,6-dimethylbenzimidazol-5-yl]heptan-1-one has a molecular weight of 288.39 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-1,6-dimethylbenzimidazol-5-yl]heptan-1-one is sourced from PubChem (CID 13060687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).