N-[2-[6-(4-fluoro-3-methylbenzimidazol-3-ium-1-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide

C24H24FN4O4+ — CID 123964498

IUPACN-[2-[6-(4-fluoro-3-methylbenzimidazol-3-ium-1-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(O)c2cccc(-n3c[n+](C)c4c(F)cccc43)n2)cc1OC
InChIInChI=1S/C24H23FN4O4/c1-28-14-29(18-8-4-6-16(25)23(18)28)22-9-5-7-17(27-22)19(30)13-26-24(31)15-10-11-20(32-2)21(12-15)33-3/h4-12,14,19,30H,13H2,1-3H3/p+1
InChIKeyOTQGBSCOGQQVET-UHFFFAOYSA-O
MW451.48 g/mol
LogP2.47
Rot. Bonds7

About N-[2-[6-(4-fluoro-3-methylbenzimidazol-3-ium-1-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide

N-[2-[6-(4-fluoro-3-methylbenzimidazol-3-ium-1-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide (PubChem CID 123964498) has the molecular formula C24H24FN4O4+ and a molecular weight of 451.48 g/mol. Its IUPAC name is N-[2-[6-(4-fluoro-3-methylbenzimidazol-3-ium-1-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[6-(4-fluoro-3-methylbenzimidazol-3-ium-1-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide
PubChem CID123964498
Molecular FormulaC24H24FN4O4+
Molecular Weight451.48 g/mol
Exact Mass451.18
IUPAC NameN-[2-[6-(4-fluoro-3-methylbenzimidazol-3-ium-1-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(O)c2cccc(-n3c[n+](C)c4c(F)cccc43)n2)cc1OC
InChIInChI=1S/C24H23FN4O4/c1-28-14-29(18-8-4-6-16(25)23(18)28)22-9-5-7-17(27-22)19(30)13-26-24(31)15-10-11-20(32-2)21(12-15)33-3/h4-12,14,19,30H,13H2,1-3H3/p+1
InChIKeyOTQGBSCOGQQVET-UHFFFAOYSA-O
XLogP2.47
TPSA89.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(4-fluoro-3-methylbenzimidazol-3-ium-1-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[6-(4-fluoro-3-methylbenzimidazol-3-ium-1-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide (CID 123964498) is N-[2-[6-(4-fluoro-3-methylbenzimidazol-3-ium-1-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[6-(4-fluoro-3-methylbenzimidazol-3-ium-1-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[6-(4-fluoro-3-methylbenzimidazol-3-ium-1-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCC(O)c2cccc(-n3c[n+](C)c4c(F)cccc43)n2)cc1OC.
What is the InChIKey of N-[2-[6-(4-fluoro-3-methylbenzimidazol-3-ium-1-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide?
The InChIKey is OTQGBSCOGQQVET-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23FN4O4/c1-28-14-29(18-8-4-6-16(25)23(18)28)22-9-5-7-17(27-22)19(30)13-26-24(31)15-10-11-20(32-2)21(12-15)33-3/h4-12,14,19,30H,13H2,1-3H3/p+1.
What are the key properties of N-[2-[6-(4-fluoro-3-methylbenzimidazol-3-ium-1-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide?
N-[2-[6-(4-fluoro-3-methylbenzimidazol-3-ium-1-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide has a molecular weight of 451.48 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(4-fluoro-3-methylbenzimidazol-3-ium-1-yl)-2-pyridinyl]-2-hydroxyethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 123964498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).