1,3-diethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzimidazol-1-ium-2-carboxylate

C19H27N3O5 — CID 175734179

IUPAC1,3-diethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzimidazol-1-ium-2-carboxylate
SMILESCCn1c(C(=O)[O-])[n+](CC)c2ccc(OCCNC(=O)OC(C)(C)C)cc21
InChIInChI=1S/C19H27N3O5/c1-6-21-14-9-8-13(12-15(14)22(7-2)16(21)17(23)24)26-11-10-20-18(25)27-19(3,4)5/h8-9,12H,6-7,10-11H2,1-5H3,(H-,20,23,24,25)
InChIKeyNWOWYPHVCJCZGE-UHFFFAOYSA-N
MW377.44 g/mol
LogP1.24
Rot. Bonds7

About 1,3-diethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzimidazol-1-ium-2-carboxylate

1,3-diethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzimidazol-1-ium-2-carboxylate (PubChem CID 175734179) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is 1,3-diethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzimidazol-1-ium-2-carboxylate.

Molecular Properties

Compound Name1,3-diethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzimidazol-1-ium-2-carboxylate
PubChem CID175734179
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Name1,3-diethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzimidazol-1-ium-2-carboxylate
SMILESCCn1c(C(=O)[O-])[n+](CC)c2ccc(OCCNC(=O)OC(C)(C)C)cc21
InChIInChI=1S/C19H27N3O5/c1-6-21-14-9-8-13(12-15(14)22(7-2)16(21)17(23)24)26-11-10-20-18(25)27-19(3,4)5/h8-9,12H,6-7,10-11H2,1-5H3,(H-,20,23,24,25)
InChIKeyNWOWYPHVCJCZGE-UHFFFAOYSA-N
XLogP1.24
TPSA96.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methylpropyl)benzimidazol-1-ium-5-yl]oxyethyl]carbamate
CID 145120887
tert-butyl N-[2-[1,3-diethyl-2-(2-methylbutyl)benzimidazol-1-ium-5-yl]oxyethyl]carbamate
CID 123351636
tert-butyl N-[3-[2-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-5-yl]propyl]carbamate
CID 134560803
tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate
CID 113100474
tert-butyl N-[[5-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]carbamate;ethane
CID 145120863
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
methyl 2-hydroxy-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 3316729
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-(2-aminoethoxy)phenoxy]ethyl]carbamate
CID 156819756
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl] propanoate
CID 54575055

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzimidazol-1-ium-2-carboxylate?
The IUPAC name of 1,3-diethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzimidazol-1-ium-2-carboxylate (CID 175734179) is 1,3-diethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzimidazol-1-ium-2-carboxylate.
What is the SMILES notation for 1,3-diethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzimidazol-1-ium-2-carboxylate?
The canonical SMILES for 1,3-diethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzimidazol-1-ium-2-carboxylate is CCn1c(C(=O)[O-])[n+](CC)c2ccc(OCCNC(=O)OC(C)(C)C)cc21.
What is the InChIKey of 1,3-diethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzimidazol-1-ium-2-carboxylate?
The InChIKey is NWOWYPHVCJCZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5/c1-6-21-14-9-8-13(12-15(14)22(7-2)16(21)17(23)24)26-11-10-20-18(25)27-19(3,4)5/h8-9,12H,6-7,10-11H2,1-5H3,(H-,20,23,24,25).
What are the key properties of 1,3-diethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzimidazol-1-ium-2-carboxylate?
1,3-diethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzimidazol-1-ium-2-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzimidazol-1-ium-2-carboxylate is sourced from PubChem (CID 175734179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).