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

C23H38N3O3+ — CID 123351636

IUPACtert-butyl N-[2-[1,3-diethyl-2-(2-methylbutyl)benzimidazol-1-ium-5-yl]oxyethyl]carbamate
SMILESCCC(C)Cc1n(CC)c2cc(OCCNC(=O)OC(C)(C)C)ccc2[n+]1CC
InChIInChI=1S/C23H37N3O3/c1-8-17(4)15-21-25(9-2)19-12-11-18(16-20(19)26(21)10-3)28-14-13-24-22(27)29-23(5,6)7/h11-12,16-17H,8-10,13-15H2,1-7H3/p+1
InChIKeyLOEWEYPSBBIYFL-UHFFFAOYSA-O
MW404.58 g/mol
LogP4.46
Rot. Bonds9

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

tert-butyl N-[2-[1,3-diethyl-2-(2-methylbutyl)benzimidazol-1-ium-5-yl]oxyethyl]carbamate (PubChem CID 123351636) has the molecular formula C23H38N3O3+ and a molecular weight of 404.58 g/mol. Its IUPAC name is tert-butyl N-[2-[1,3-diethyl-2-(2-methylbutyl)benzimidazol-1-ium-5-yl]oxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1,3-diethyl-2-(2-methylbutyl)benzimidazol-1-ium-5-yl]oxyethyl]carbamate
PubChem CID123351636
Molecular FormulaC23H38N3O3+
Molecular Weight404.58 g/mol
Exact Mass404.29
IUPAC Nametert-butyl N-[2-[1,3-diethyl-2-(2-methylbutyl)benzimidazol-1-ium-5-yl]oxyethyl]carbamate
SMILESCCC(C)Cc1n(CC)c2cc(OCCNC(=O)OC(C)(C)C)ccc2[n+]1CC
InChIInChI=1S/C23H37N3O3/c1-8-17(4)15-21-25(9-2)19-12-11-18(16-20(19)26(21)10-3)28-14-13-24-22(27)29-23(5,6)7/h11-12,16-17H,8-10,13-15H2,1-7H3/p+1
InChIKeyLOEWEYPSBBIYFL-UHFFFAOYSA-O
XLogP4.46
TPSA56.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 54.46
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'}

Analyze tert-butyl N-[2-[1,3-diethyl-2-(2-methylbutyl)benzimidazol-1-ium-5-yl]oxyethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[1,3-diethyl-2-(2-methylpropyl)benzimidazol-1-ium-5-yl]oxyethyl]carbamate
CID 145120887
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
N-[2-[2-(aminomethyl)-1-ethyl-3-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]oxyethyl]-N-(dimethylphosphorylmethyl)-3-methylbutanamide;2,2,2-trifluoroacetate
CID 159731860
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1,3-diethyl-2-(2-methylbutyl)benzimidazol-1-ium-5-yl]oxyethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1,3-diethyl-2-(2-methylbutyl)benzimidazol-1-ium-5-yl]oxyethyl]carbamate (CID 123351636) is tert-butyl N-[2-[1,3-diethyl-2-(2-methylbutyl)benzimidazol-1-ium-5-yl]oxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1,3-diethyl-2-(2-methylbutyl)benzimidazol-1-ium-5-yl]oxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1,3-diethyl-2-(2-methylbutyl)benzimidazol-1-ium-5-yl]oxyethyl]carbamate is CCC(C)Cc1n(CC)c2cc(OCCNC(=O)OC(C)(C)C)ccc2[n+]1CC.
What is the InChIKey of tert-butyl N-[2-[1,3-diethyl-2-(2-methylbutyl)benzimidazol-1-ium-5-yl]oxyethyl]carbamate?
The InChIKey is LOEWEYPSBBIYFL-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H37N3O3/c1-8-17(4)15-21-25(9-2)19-12-11-18(16-20(19)26(21)10-3)28-14-13-24-22(27)29-23(5,6)7/h11-12,16-17H,8-10,13-15H2,1-7H3/p+1.
What are the key properties of tert-butyl N-[2-[1,3-diethyl-2-(2-methylbutyl)benzimidazol-1-ium-5-yl]oxyethyl]carbamate?
tert-butyl N-[2-[1,3-diethyl-2-(2-methylbutyl)benzimidazol-1-ium-5-yl]oxyethyl]carbamate has a molecular weight of 404.58 g/mol, XLogP of 4.46, 9 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-methylbutyl)benzimidazol-1-ium-5-yl]oxyethyl]carbamate is sourced from PubChem (CID 123351636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).