butyl 2-[6-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate

C21H22FN7O3 — CID 162029390

IUPACbutyl 2-[6-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate
SMILESCCCCOC(=O)Cc1cccc(COc2nc3ccc(F)cc3n2-c2nnnn2C)n1
InChIInChI=1S/C21H22FN7O3/c1-3-4-10-31-19(30)12-15-6-5-7-16(23-15)13-32-21-24-17-9-8-14(22)11-18(17)29(21)20-25-26-27-28(20)2/h5-9,11H,3-4,10,12-13H2,1-2H3
InChIKeyNCCHXMJIRSEHAW-UHFFFAOYSA-N
MW439.45 g/mol
LogP2.55
Rot. Bonds9

About butyl 2-[6-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate

butyl 2-[6-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate (PubChem CID 162029390) has the molecular formula C21H22FN7O3 and a molecular weight of 439.45 g/mol. Its IUPAC name is butyl 2-[6-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate.

Molecular Properties

Compound Namebutyl 2-[6-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate
PubChem CID162029390
Molecular FormulaC21H22FN7O3
Molecular Weight439.45 g/mol
Exact Mass439.18
IUPAC Namebutyl 2-[6-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate
SMILESCCCCOC(=O)Cc1cccc(COc2nc3ccc(F)cc3n2-c2nnnn2C)n1
InChIInChI=1S/C21H22FN7O3/c1-3-4-10-31-19(30)12-15-6-5-7-16(23-15)13-32-21-24-17-9-8-14(22)11-18(17)29(21)20-25-26-27-28(20)2/h5-9,11H,3-4,10,12-13H2,1-2H3
InChIKeyNCCHXMJIRSEHAW-UHFFFAOYSA-N
XLogP2.55
TPSA109.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze butyl 2-[6-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

6-[[6-bromo-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]pyridin-2-amine
CID 152995883
2,2-difluoro-N-[6-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-phenoxyacetamide;2,2-difluoro-2-phenoxy-N-[6-[(1-pyridin-2-ylbenzimidazol-2-yl)oxymethyl]-2-pyridinyl]acetamide;molecular hydrogen
CID 145383707
N,N-dimethyl-6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]pyridin-2-amine
CID 138570670
propyl N-[6-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]carbamate
CID 138576902
2-[(4-methyl-2-pyridinyl)methoxy]-1-(1-methyltetrazol-5-yl)benzimidazole
CID 138570452
6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-N-(3,3,3-trifluoropropyl)pyridin-2-amine
CID 138570429
N-[6-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]propanamide
CID 138576903
1-(1-methyltetrazol-5-yl)-2-[(3-nitrophenyl)methoxy]benzimidazole
CID 156571088
N-[4-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-1,3-thiazol-2-yl]pentanamide
CID 138577089
2-methylpropyl N-[6-[[4-chloro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]carbamate
CID 138576896
butyl 2-(3-fluorophenoxy)acetate
CID 60644291
pentyl N-[6-[[1-(1,3-dimethyl-2H-tetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]carbamate
CID 145383698

Frequently Asked Questions

What is the IUPAC name of butyl 2-[6-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate?
The IUPAC name of butyl 2-[6-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate (CID 162029390) is butyl 2-[6-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate.
What is the SMILES notation for butyl 2-[6-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate?
The canonical SMILES for butyl 2-[6-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate is CCCCOC(=O)Cc1cccc(COc2nc3ccc(F)cc3n2-c2nnnn2C)n1.
What is the InChIKey of butyl 2-[6-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate?
The InChIKey is NCCHXMJIRSEHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O3/c1-3-4-10-31-19(30)12-15-6-5-7-16(23-15)13-32-21-24-17-9-8-14(22)11-18(17)29(21)20-25-26-27-28(20)2/h5-9,11H,3-4,10,12-13H2,1-2H3.
What are the key properties of butyl 2-[6-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate?
butyl 2-[6-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate has a molecular weight of 439.45 g/mol, XLogP of 2.55, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[6-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]acetate is sourced from PubChem (CID 162029390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).