tert-butyl N-[2-[1,3-diethyl-2-(2-methylpropyl)benzimidazol-1-ium-5-yl]oxyethyl]carbamate

C22H36N3O3+ — CID 145120887

IUPACtert-butyl N-[2-[1,3-diethyl-2-(2-methylpropyl)benzimidazol-1-ium-5-yl]oxyethyl]carbamate
SMILESCCn1c(CC(C)C)[n+](CC)c2ccc(OCCNC(=O)OC(C)(C)C)cc21
InChIInChI=1S/C22H35N3O3/c1-8-24-18-11-10-17(27-13-12-23-21(26)28-22(5,6)7)15-19(18)25(9-2)20(24)14-16(3)4/h10-11,15-16H,8-9,12-14H2,1-7H3/p+1
InChIKeyNIFXWZBTZFPWBQ-UHFFFAOYSA-O
MW390.55 g/mol
LogP4.07
Rot. Bonds8

About tert-butyl N-[2-[1,3-diethyl-2-(2-methylpropyl)benzimidazol-1-ium-5-yl]oxyethyl]carbamate

tert-butyl N-[2-[1,3-diethyl-2-(2-methylpropyl)benzimidazol-1-ium-5-yl]oxyethyl]carbamate (PubChem CID 145120887) has the molecular formula C22H36N3O3+ and a molecular weight of 390.55 g/mol. Its IUPAC name is tert-butyl N-[2-[1,3-diethyl-2-(2-methylpropyl)benzimidazol-1-ium-5-yl]oxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1,3-diethyl-2-(2-methylpropyl)benzimidazol-1-ium-5-yl]oxyethyl]carbamate
PubChem CID145120887
Molecular FormulaC22H36N3O3+
Molecular Weight390.55 g/mol
Exact Mass390.28
IUPAC Nametert-butyl N-[2-[1,3-diethyl-2-(2-methylpropyl)benzimidazol-1-ium-5-yl]oxyethyl]carbamate
SMILESCCn1c(CC(C)C)[n+](CC)c2ccc(OCCNC(=O)OC(C)(C)C)cc21
InChIInChI=1S/C22H35N3O3/c1-8-24-18-11-10-17(27-13-12-23-21(26)28-22(5,6)7)15-19(18)25(9-2)20(24)14-16(3)4/h10-11,15-16H,8-9,12-14H2,1-7H3/p+1
InChIKeyNIFXWZBTZFPWBQ-UHFFFAOYSA-O
XLogP4.07
TPSA56.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[1,3-diethyl-2-(2-methylbutyl)benzimidazol-1-ium-5-yl]oxyethyl]carbamate
CID 123351636
1,3-diethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzimidazol-1-ium-2-carboxylate
CID 175734179
tert-butyl N-[3-[2-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-5-yl]propyl]carbamate
CID 134560803
tert-butyl N-[[5-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]carbamate;ethane
CID 145120863
tert-butyl 4-[2-[[(3-amino-6-bromopyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]oxybutanoate formate
CID 159166957
tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate
CID 113100474
chloromethane;3,5-diamino-6-chloro-N-[[5-[2-[[2-(diethylamino)acetyl]amino]ethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide
CID 145120793
dimethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzene-1,3-dicarboxylate
CID 58604122
tert-butyl N-[2-[6,7-bis(hydroxymethyl)naphthalen-2-yl]oxyethyl]carbamate
CID 122667217
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
tert-butyl 2-[[(3-amino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylate
CID 126611324
tert-butyl N-[2-(2-chloroquinolin-6-yl)oxyethyl]carbamate
CID 156619972

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1,3-diethyl-2-(2-methylpropyl)benzimidazol-1-ium-5-yl]oxyethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1,3-diethyl-2-(2-methylpropyl)benzimidazol-1-ium-5-yl]oxyethyl]carbamate (CID 145120887) is tert-butyl N-[2-[1,3-diethyl-2-(2-methylpropyl)benzimidazol-1-ium-5-yl]oxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1,3-diethyl-2-(2-methylpropyl)benzimidazol-1-ium-5-yl]oxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1,3-diethyl-2-(2-methylpropyl)benzimidazol-1-ium-5-yl]oxyethyl]carbamate is CCn1c(CC(C)C)[n+](CC)c2ccc(OCCNC(=O)OC(C)(C)C)cc21.
What is the InChIKey of tert-butyl N-[2-[1,3-diethyl-2-(2-methylpropyl)benzimidazol-1-ium-5-yl]oxyethyl]carbamate?
The InChIKey is NIFXWZBTZFPWBQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H35N3O3/c1-8-24-18-11-10-17(27-13-12-23-21(26)28-22(5,6)7)15-19(18)25(9-2)20(24)14-16(3)4/h10-11,15-16H,8-9,12-14H2,1-7H3/p+1.
What are the key properties of tert-butyl N-[2-[1,3-diethyl-2-(2-methylpropyl)benzimidazol-1-ium-5-yl]oxyethyl]carbamate?
tert-butyl N-[2-[1,3-diethyl-2-(2-methylpropyl)benzimidazol-1-ium-5-yl]oxyethyl]carbamate has a molecular weight of 390.55 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1,3-diethyl-2-(2-methylpropyl)benzimidazol-1-ium-5-yl]oxyethyl]carbamate is sourced from PubChem (CID 145120887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).