2-[[[1-[2-(diethylazaniumyl)ethyl]benzimidazol-2-yl]amino]methyl]phenolate

C20H26N4O — CID 1399055

IUPAC2-[[[1-[2-(diethylazaniumyl)ethyl]benzimidazol-2-yl]amino]methyl]phenolate
SMILESCC[NH+](CC)CCn1c(NCc2ccccc2[O-])nc2ccccc21
InChIInChI=1S/C20H26N4O/c1-3-23(4-2)13-14-24-18-11-7-6-10-17(18)22-20(24)21-15-16-9-5-8-12-19(16)25/h5-12,25H,3-4,13-15H2,1-2H3,(H,21,22)
InChIKeyLBLJCDSPZCIXEZ-UHFFFAOYSA-N
MW338.46 g/mol
LogP1.65
Rot. Bonds8

About 2-[[[1-[2-(diethylazaniumyl)ethyl]benzimidazol-2-yl]amino]methyl]phenolate

2-[[[1-[2-(diethylazaniumyl)ethyl]benzimidazol-2-yl]amino]methyl]phenolate (PubChem CID 1399055) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 2-[[[1-[2-(diethylazaniumyl)ethyl]benzimidazol-2-yl]amino]methyl]phenolate.

Molecular Properties

Compound Name2-[[[1-[2-(diethylazaniumyl)ethyl]benzimidazol-2-yl]amino]methyl]phenolate
PubChem CID1399055
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name2-[[[1-[2-(diethylazaniumyl)ethyl]benzimidazol-2-yl]amino]methyl]phenolate
SMILESCC[NH+](CC)CCn1c(NCc2ccccc2[O-])nc2ccccc21
InChIInChI=1S/C20H26N4O/c1-3-23(4-2)13-14-24-18-11-7-6-10-17(18)22-20(24)21-15-16-9-5-8-12-19(16)25/h5-12,25H,3-4,13-15H2,1-2H3,(H,21,22)
InChIKeyLBLJCDSPZCIXEZ-UHFFFAOYSA-N
XLogP1.65
TPSA57.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[[4-(diethylamino)phenyl]methylamino]benzimidazol-1-yl]ethyl-diethylazanium
CID 7010805
2-[[(1-hexylbenzimidazol-2-yl)amino]methyl]phenol
CID 3442786
diethyl-[2-[2-[(2-phenoxyacetyl)amino]benzimidazol-1-yl]ethyl]azanium
CID 7423926
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-propylbenzimidazol-2-amine
CID 75434623
1-butyl-N-[(2,3-dimethoxyphenyl)methyl]benzimidazol-2-amine
CID 4265206
2,4-dibromo-6-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol
CID 3736134
N-[(2,4-dimethoxyphenyl)methyl]-1-propylbenzimidazol-2-amine
CID 937254
diethyl-[2-(2-methyl-[1,2,4]triazolo[1,5-a]benzimidazol-3-yl)ethyl]azanium
CID 3610351
N-[(2,3-dimethoxyphenyl)methyl]-1-ethylbenzimidazol-2-amine
CID 936324
4-bromo-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenol
CID 787412
N-(1H-indol-3-ylmethyl)-1-pentylbenzimidazol-2-amine
CID 4205346
N-(2-chloroethyl)-1-propylbenzimidazol-2-amine
CID 3066877

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-[2-(diethylazaniumyl)ethyl]benzimidazol-2-yl]amino]methyl]phenolate?
The IUPAC name of 2-[[[1-[2-(diethylazaniumyl)ethyl]benzimidazol-2-yl]amino]methyl]phenolate (CID 1399055) is 2-[[[1-[2-(diethylazaniumyl)ethyl]benzimidazol-2-yl]amino]methyl]phenolate.
What is the SMILES notation for 2-[[[1-[2-(diethylazaniumyl)ethyl]benzimidazol-2-yl]amino]methyl]phenolate?
The canonical SMILES for 2-[[[1-[2-(diethylazaniumyl)ethyl]benzimidazol-2-yl]amino]methyl]phenolate is CC[NH+](CC)CCn1c(NCc2ccccc2[O-])nc2ccccc21.
What is the InChIKey of 2-[[[1-[2-(diethylazaniumyl)ethyl]benzimidazol-2-yl]amino]methyl]phenolate?
The InChIKey is LBLJCDSPZCIXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-3-23(4-2)13-14-24-18-11-7-6-10-17(18)22-20(24)21-15-16-9-5-8-12-19(16)25/h5-12,25H,3-4,13-15H2,1-2H3,(H,21,22).
What are the key properties of 2-[[[1-[2-(diethylazaniumyl)ethyl]benzimidazol-2-yl]amino]methyl]phenolate?
2-[[[1-[2-(diethylazaniumyl)ethyl]benzimidazol-2-yl]amino]methyl]phenolate has a molecular weight of 338.46 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-[2-(diethylazaniumyl)ethyl]benzimidazol-2-yl]amino]methyl]phenolate is sourced from PubChem (CID 1399055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).