tert-butyl N-[[1-(4-fluorobutyl)-2-(hydroxymethyl)benzimidazol-5-yl]methyl]carbamate

C18H26FN3O3 — CID 20814121

IUPACtert-butyl N-[[1-(4-fluorobutyl)-2-(hydroxymethyl)benzimidazol-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc2c(c1)nc(CO)n2CCCCF
InChIInChI=1S/C18H26FN3O3/c1-18(2,3)25-17(24)20-11-13-6-7-15-14(10-13)21-16(12-23)22(15)9-5-4-8-19/h6-7,10,23H,4-5,8-9,11-12H2,1-3H3,(H,20,24)
InChIKeyXACQZIFYKCMTKI-UHFFFAOYSA-N
MW351.42 g/mol
LogP3.30
Rot. Bonds7

About tert-butyl N-[[1-(4-fluorobutyl)-2-(hydroxymethyl)benzimidazol-5-yl]methyl]carbamate

tert-butyl N-[[1-(4-fluorobutyl)-2-(hydroxymethyl)benzimidazol-5-yl]methyl]carbamate (PubChem CID 20814121) has the molecular formula C18H26FN3O3 and a molecular weight of 351.42 g/mol. Its IUPAC name is tert-butyl N-[[1-(4-fluorobutyl)-2-(hydroxymethyl)benzimidazol-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(4-fluorobutyl)-2-(hydroxymethyl)benzimidazol-5-yl]methyl]carbamate
PubChem CID20814121
Molecular FormulaC18H26FN3O3
Molecular Weight351.42 g/mol
Exact Mass351.20
IUPAC Nametert-butyl N-[[1-(4-fluorobutyl)-2-(hydroxymethyl)benzimidazol-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc2c(c1)nc(CO)n2CCCCF
InChIInChI=1S/C18H26FN3O3/c1-18(2,3)25-17(24)20-11-13-6-7-15-14(10-13)21-16(12-23)22(15)9-5-4-8-19/h6-7,10,23H,4-5,8-9,11-12H2,1-3H3,(H,20,24)
InChIKeyXACQZIFYKCMTKI-UHFFFAOYSA-N
XLogP3.30
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 tert-butyl N-[[1-(4-fluorobutyl)-2-(hydroxymethyl)benzimidazol-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(4-fluorobutyl)-2-(hydroxymethyl)benzimidazol-5-yl]methyl]carbamate (CID 20814121) is tert-butyl N-[[1-(4-fluorobutyl)-2-(hydroxymethyl)benzimidazol-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(4-fluorobutyl)-2-(hydroxymethyl)benzimidazol-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(4-fluorobutyl)-2-(hydroxymethyl)benzimidazol-5-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc2c(c1)nc(CO)n2CCCCF.
What is the InChIKey of tert-butyl N-[[1-(4-fluorobutyl)-2-(hydroxymethyl)benzimidazol-5-yl]methyl]carbamate?
The InChIKey is XACQZIFYKCMTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O3/c1-18(2,3)25-17(24)20-11-13-6-7-15-14(10-13)21-16(12-23)22(15)9-5-4-8-19/h6-7,10,23H,4-5,8-9,11-12H2,1-3H3,(H,20,24).
What are the key properties of tert-butyl N-[[1-(4-fluorobutyl)-2-(hydroxymethyl)benzimidazol-5-yl]methyl]carbamate?
tert-butyl N-[[1-(4-fluorobutyl)-2-(hydroxymethyl)benzimidazol-5-yl]methyl]carbamate has a molecular weight of 351.42 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(4-fluorobutyl)-2-(hydroxymethyl)benzimidazol-5-yl]methyl]carbamate is sourced from PubChem (CID 20814121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).