1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol

C19H24N3O3+ — CID 4000409

IUPAC1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
SMILESCCn1c(N)[n+](CC(O)COc2ccc(OC)cc2)c2ccccc21
InChIInChI=1S/C19H23N3O3/c1-3-21-17-6-4-5-7-18(17)22(19(21)20)12-14(23)13-25-16-10-8-15(24-2)9-11-16/h4-11,14,20,23H,3,12-13H2,1-2H3/p+1
InChIKeyMVRDSGBXGSRYAA-UHFFFAOYSA-O
MW342.42 g/mol
LogP1.98
Rot. Bonds7

About 1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol

1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol (PubChem CID 4000409) has the molecular formula C19H24N3O3+ and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
PubChem CID4000409
Molecular FormulaC19H24N3O3+
Molecular Weight342.42 g/mol
Exact Mass342.18
IUPAC Name1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
SMILESCCn1c(N)[n+](CC(O)COc2ccc(OC)cc2)c2ccccc21
InChIInChI=1S/C19H23N3O3/c1-3-21-17-6-4-5-7-18(17)22(19(21)20)12-14(23)13-25-16-10-8-15(24-2)9-11-16/h4-11,14,20,23H,3,12-13H2,1-2H3/p+1
InChIKeyMVRDSGBXGSRYAA-UHFFFAOYSA-O
XLogP1.98
TPSA73.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 6948125
1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol chloride
CID 44662233
(2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 6983915
1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 4161435
(2S)-1-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 7120955
1-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol iodide
CID 123132390
(2R)-1-(2,3-diethylbenzimidazol-1-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 806319
(2S)-1-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 7361851
(2S)-1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 2068605
1-[2-(4-methoxyphenoxy)ethyl]-3-propylbenzimidazol-3-ium-2-amine
CID 3280118
(2S)-1-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol
CID 7093397
(2S)-1-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol
CID 6965426

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol?
The IUPAC name of 1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol (CID 4000409) is 1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol.
What is the SMILES notation for 1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol?
The canonical SMILES for 1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol is CCn1c(N)[n+](CC(O)COc2ccc(OC)cc2)c2ccccc21.
What is the InChIKey of 1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol?
The InChIKey is MVRDSGBXGSRYAA-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23N3O3/c1-3-21-17-6-4-5-7-18(17)22(19(21)20)12-14(23)13-25-16-10-8-15(24-2)9-11-16/h4-11,14,20,23H,3,12-13H2,1-2H3/p+1.
What are the key properties of 1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol?
1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol has a molecular weight of 342.42 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol is sourced from PubChem (CID 4000409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).