1-(2,6-dibutoxy-3-pyridinyl)-4-iodo-3-methylbenzimidazol-2-one

C21H26IN3O3 — CID 176593629

IUPAC1-(2,6-dibutoxy-3-pyridinyl)-4-iodo-3-methylbenzimidazol-2-one
SMILESCCCCOc1ccc(-n2c(=O)n(C)c3c(I)cccc32)c(OCCCC)n1
InChIInChI=1S/C21H26IN3O3/c1-4-6-13-27-18-12-11-17(20(23-18)28-14-7-5-2)25-16-10-8-9-15(22)19(16)24(3)21(25)26/h8-12H,4-7,13-14H2,1-3H3
InChIKeyWESQRAMJAABXDN-UHFFFAOYSA-N
MW495.36 g/mol
LogP4.69
Rot. Bonds9

About 1-(2,6-dibutoxy-3-pyridinyl)-4-iodo-3-methylbenzimidazol-2-one

1-(2,6-dibutoxy-3-pyridinyl)-4-iodo-3-methylbenzimidazol-2-one (PubChem CID 176593629) has the molecular formula C21H26IN3O3 and a molecular weight of 495.36 g/mol. Its IUPAC name is 1-(2,6-dibutoxy-3-pyridinyl)-4-iodo-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1-(2,6-dibutoxy-3-pyridinyl)-4-iodo-3-methylbenzimidazol-2-one
PubChem CID176593629
Molecular FormulaC21H26IN3O3
Molecular Weight495.36 g/mol
Exact Mass495.10
IUPAC Name1-(2,6-dibutoxy-3-pyridinyl)-4-iodo-3-methylbenzimidazol-2-one
SMILESCCCCOc1ccc(-n2c(=O)n(C)c3c(I)cccc32)c(OCCCC)n1
InChIInChI=1S/C21H26IN3O3/c1-4-6-13-27-18-12-11-17(20(23-18)28-14-7-5-2)25-16-10-8-9-15(22)19(16)24(3)21(25)26/h8-12H,4-7,13-14H2,1-3H3
InChIKeyWESQRAMJAABXDN-UHFFFAOYSA-N
XLogP4.69
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.36
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dibutoxy-3-pyridinyl)-4-iodo-3-methylbenzimidazol-2-one?
The IUPAC name of 1-(2,6-dibutoxy-3-pyridinyl)-4-iodo-3-methylbenzimidazol-2-one (CID 176593629) is 1-(2,6-dibutoxy-3-pyridinyl)-4-iodo-3-methylbenzimidazol-2-one.
What is the SMILES notation for 1-(2,6-dibutoxy-3-pyridinyl)-4-iodo-3-methylbenzimidazol-2-one?
The canonical SMILES for 1-(2,6-dibutoxy-3-pyridinyl)-4-iodo-3-methylbenzimidazol-2-one is CCCCOc1ccc(-n2c(=O)n(C)c3c(I)cccc32)c(OCCCC)n1.
What is the InChIKey of 1-(2,6-dibutoxy-3-pyridinyl)-4-iodo-3-methylbenzimidazol-2-one?
The InChIKey is WESQRAMJAABXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26IN3O3/c1-4-6-13-27-18-12-11-17(20(23-18)28-14-7-5-2)25-16-10-8-9-15(22)19(16)24(3)21(25)26/h8-12H,4-7,13-14H2,1-3H3.
What are the key properties of 1-(2,6-dibutoxy-3-pyridinyl)-4-iodo-3-methylbenzimidazol-2-one?
1-(2,6-dibutoxy-3-pyridinyl)-4-iodo-3-methylbenzimidazol-2-one has a molecular weight of 495.36 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dibutoxy-3-pyridinyl)-4-iodo-3-methylbenzimidazol-2-one is sourced from PubChem (CID 176593629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).