1-[2-(4-methylphenoxy)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-3-ium-2-amine

C22H30N4O2+2 — CID 7308203

IUPAC1-[2-(4-methylphenoxy)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-3-ium-2-amine
SMILESCc1ccc(OCCn2c(N)[n+](CC[NH+]3CCOCC3)c3ccccc32)cc1
InChIInChI=1S/C22H28N4O2/c1-18-6-8-19(9-7-18)28-17-14-26-21-5-3-2-4-20(21)25(22(26)23)11-10-24-12-15-27-16-13-24/h2-9,23H,10-17H2,1H3/p+2
InChIKeyQDHIWXKIMXFZKE-UHFFFAOYSA-P
MW382.51 g/mol
LogP0.81
Rot. Bonds7

About 1-[2-(4-methylphenoxy)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-3-ium-2-amine

1-[2-(4-methylphenoxy)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-3-ium-2-amine (PubChem CID 7308203) has the molecular formula C22H30N4O2+2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[2-(4-methylphenoxy)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-3-ium-2-amine.

Molecular Properties

Compound Name1-[2-(4-methylphenoxy)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-3-ium-2-amine
PubChem CID7308203
Molecular FormulaC22H30N4O2+2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name1-[2-(4-methylphenoxy)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-3-ium-2-amine
SMILESCc1ccc(OCCn2c(N)[n+](CC[NH+]3CCOCC3)c3ccccc32)cc1
InChIInChI=1S/C22H28N4O2/c1-18-6-8-19(9-7-18)28-17-14-26-21-5-3-2-4-20(21)25(22(26)23)11-10-24-12-15-27-16-13-24/h2-9,23H,10-17H2,1H3/p+2
InChIKeyQDHIWXKIMXFZKE-UHFFFAOYSA-P
XLogP0.81
TPSA57.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-methylphenoxy)propyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine
CID 123132589
1-ethyl-3-[2-(4-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine bromide
CID 44659633
1-[2-(4-methoxyphenoxy)ethyl]-3-propylbenzimidazol-3-ium-2-amine
CID 3280118
1-(2-phenoxyethyl)-3-(2-phenylethyl)benzimidazol-3-ium-2-amine
CID 6961698
4-[2-[2-(4-methylphenyl)-3H-imidazo[1,2-a]benzimidazol-4-ium-4-yl]ethyl]morpholin-4-ium
CID 1387255
1-[2-(diethylamino)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine bromide
CID 163331972
(2R)-1-[2-amino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol
CID 6965423
1-[2-(4-methylphenoxy)ethyl]-3-(2-morpholin-4-ylethyl)benzimidazol-2-imine
CID 1259026
1-[3-(4-bromophenoxy)propyl]-3-(2-phenylethyl)benzimidazol-1-ium-2-amine chloride
CID 163331965
(2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 6983915
2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide
CID 51062841
1-butyl-3-[2-(2-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine
CID 2243537

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenoxy)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-3-ium-2-amine?
The IUPAC name of 1-[2-(4-methylphenoxy)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-3-ium-2-amine (CID 7308203) is 1-[2-(4-methylphenoxy)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-3-ium-2-amine.
What is the SMILES notation for 1-[2-(4-methylphenoxy)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-3-ium-2-amine?
The canonical SMILES for 1-[2-(4-methylphenoxy)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-3-ium-2-amine is Cc1ccc(OCCn2c(N)[n+](CC[NH+]3CCOCC3)c3ccccc32)cc1.
What is the InChIKey of 1-[2-(4-methylphenoxy)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-3-ium-2-amine?
The InChIKey is QDHIWXKIMXFZKE-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H28N4O2/c1-18-6-8-19(9-7-18)28-17-14-26-21-5-3-2-4-20(21)25(22(26)23)11-10-24-12-15-27-16-13-24/h2-9,23H,10-17H2,1H3/p+2.
What are the key properties of 1-[2-(4-methylphenoxy)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-3-ium-2-amine?
1-[2-(4-methylphenoxy)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-3-ium-2-amine has a molecular weight of 382.51 g/mol, XLogP of 0.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenoxy)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-3-ium-2-amine is sourced from PubChem (CID 7308203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).