1-[2-(2,4-dichlorophenoxy)ethyl]-3-[2-(diethylamino)ethyl]benzimidazol-3-ium-2-amine

C21H27Cl2N4O+ — CID 7372150

IUPAC1-[2-(2,4-dichlorophenoxy)ethyl]-3-[2-(diethylamino)ethyl]benzimidazol-3-ium-2-amine
SMILESCCN(CC)CC[n+]1c(N)n(CCOc2ccc(Cl)cc2Cl)c2ccccc21
InChIInChI=1S/C21H26Cl2N4O/c1-3-25(4-2)11-12-26-18-7-5-6-8-19(18)27(21(26)24)13-14-28-20-10-9-16(22)15-17(20)23/h5-10,15,24H,3-4,11-14H2,1-2H3/p+1
InChIKeyUDSOWXUMLKEPCZ-UHFFFAOYSA-O
MW422.38 g/mol
LogP4.24
Rot. Bonds9

About 1-[2-(2,4-dichlorophenoxy)ethyl]-3-[2-(diethylamino)ethyl]benzimidazol-3-ium-2-amine

1-[2-(2,4-dichlorophenoxy)ethyl]-3-[2-(diethylamino)ethyl]benzimidazol-3-ium-2-amine (PubChem CID 7372150) has the molecular formula C21H27Cl2N4O+ and a molecular weight of 422.38 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenoxy)ethyl]-3-[2-(diethylamino)ethyl]benzimidazol-3-ium-2-amine.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenoxy)ethyl]-3-[2-(diethylamino)ethyl]benzimidazol-3-ium-2-amine
PubChem CID7372150
Molecular FormulaC21H27Cl2N4O+
Molecular Weight422.38 g/mol
Exact Mass421.16
IUPAC Name1-[2-(2,4-dichlorophenoxy)ethyl]-3-[2-(diethylamino)ethyl]benzimidazol-3-ium-2-amine
SMILESCCN(CC)CC[n+]1c(N)n(CCOc2ccc(Cl)cc2Cl)c2ccccc21
InChIInChI=1S/C21H26Cl2N4O/c1-3-25(4-2)11-12-26-18-7-5-6-8-19(18)27(21(26)24)13-14-28-20-10-9-16(22)15-17(20)23/h5-10,15,24H,3-4,11-14H2,1-2H3/p+1
InChIKeyUDSOWXUMLKEPCZ-UHFFFAOYSA-O
XLogP4.24
TPSA47.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(diethylamino)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine bromide
CID 163331972
1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol chloride
CID 44661521
2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-3-ium-1-yl]ethyl-diethylazanium
CID 7371915
1-butyl-3-[2-(2-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine
CID 2243537
2-[2-amino-3-(2-naphthalen-1-yloxyethyl)benzimidazol-1-ium-1-yl]ethanol
CID 3614986
1-(2-phenoxyethyl)-3-(2-phenylethyl)benzimidazol-3-ium-2-amine
CID 6961698
1-ethyl-3-[2-(2-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine
CID 3526735
(2S)-1-[2-amino-3-[2-(diethylamino)ethyl]benzimidazol-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 7045978
1-butyl-3-[2-(2,4-dichlorophenoxy)ethyl]benzimidazol-2-imine;hydrobromide
CID 2915886
3-[2-(2,4-dichlorophenoxy)ethyl]-1,3-benzothiazol-2-one
CID 18823322
2-[2-(2,4-dichlorophenoxy)ethoxy]aniline
CID 39418958
1-[2-(2,4-dichlorophenoxy)ethyl]-3-ethenylbenzimidazol-1-ium
CID 8855117

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenoxy)ethyl]-3-[2-(diethylamino)ethyl]benzimidazol-3-ium-2-amine?
The IUPAC name of 1-[2-(2,4-dichlorophenoxy)ethyl]-3-[2-(diethylamino)ethyl]benzimidazol-3-ium-2-amine (CID 7372150) is 1-[2-(2,4-dichlorophenoxy)ethyl]-3-[2-(diethylamino)ethyl]benzimidazol-3-ium-2-amine.
What is the SMILES notation for 1-[2-(2,4-dichlorophenoxy)ethyl]-3-[2-(diethylamino)ethyl]benzimidazol-3-ium-2-amine?
The canonical SMILES for 1-[2-(2,4-dichlorophenoxy)ethyl]-3-[2-(diethylamino)ethyl]benzimidazol-3-ium-2-amine is CCN(CC)CC[n+]1c(N)n(CCOc2ccc(Cl)cc2Cl)c2ccccc21.
What is the InChIKey of 1-[2-(2,4-dichlorophenoxy)ethyl]-3-[2-(diethylamino)ethyl]benzimidazol-3-ium-2-amine?
The InChIKey is UDSOWXUMLKEPCZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26Cl2N4O/c1-3-25(4-2)11-12-26-18-7-5-6-8-19(18)27(21(26)24)13-14-28-20-10-9-16(22)15-17(20)23/h5-10,15,24H,3-4,11-14H2,1-2H3/p+1.
What are the key properties of 1-[2-(2,4-dichlorophenoxy)ethyl]-3-[2-(diethylamino)ethyl]benzimidazol-3-ium-2-amine?
1-[2-(2,4-dichlorophenoxy)ethyl]-3-[2-(diethylamino)ethyl]benzimidazol-3-ium-2-amine has a molecular weight of 422.38 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenoxy)ethyl]-3-[2-(diethylamino)ethyl]benzimidazol-3-ium-2-amine is sourced from PubChem (CID 7372150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).