(2S)-1-[2-amino-3-[2-(diethylamino)ethyl]benzimidazol-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol

C23H33N4O2+ — CID 7045978

IUPAC(2S)-1-[2-amino-3-[2-(diethylamino)ethyl]benzimidazol-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol
SMILESCCN(CC)CCn1c(N)[n+](C[C@H](O)COc2ccccc2C)c2ccccc21
InChIInChI=1S/C23H32N4O2/c1-4-25(5-2)14-15-26-20-11-7-8-12-21(20)27(23(26)24)16-19(28)17-29-22-13-9-6-10-18(22)3/h6-13,19,24,28H,4-5,14-17H2,1-3H3/p+1/t19-/m0/s1
InChIKeyQSXDXKQXUFBCJW-IBGZPJMESA-O
MW397.54 g/mol
LogP2.60
Rot. Bonds10

About (2S)-1-[2-amino-3-[2-(diethylamino)ethyl]benzimidazol-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol

(2S)-1-[2-amino-3-[2-(diethylamino)ethyl]benzimidazol-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 7045978) has the molecular formula C23H33N4O2+ and a molecular weight of 397.54 g/mol. Its IUPAC name is (2S)-1-[2-amino-3-[2-(diethylamino)ethyl]benzimidazol-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-amino-3-[2-(diethylamino)ethyl]benzimidazol-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol
PubChem CID7045978
Molecular FormulaC23H33N4O2+
Molecular Weight397.54 g/mol
Exact Mass397.26
IUPAC Name(2S)-1-[2-amino-3-[2-(diethylamino)ethyl]benzimidazol-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol
SMILESCCN(CC)CCn1c(N)[n+](C[C@H](O)COc2ccccc2C)c2ccccc21
InChIInChI=1S/C23H32N4O2/c1-4-25(5-2)14-15-26-20-11-7-8-12-21(20)27(23(26)24)16-19(28)17-29-22-13-9-6-10-18(22)3/h6-13,19,24,28H,4-5,14-17H2,1-3H3/p+1/t19-/m0/s1
InChIKeyQSXDXKQXUFBCJW-IBGZPJMESA-O
XLogP2.60
TPSA67.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 52.60
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-propylbenzimidazol-1-ium-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 7120955
(2S)-1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 2068605
1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 4161435
(2S)-1-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol
CID 6965426
1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 4000409
1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol chloride
CID 44662233
(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-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol chloride
CID 44661521
(2S)-1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 6948125
1-(3-ethylbenzimidazol-1-ium-1-yl)-3-(2-methylphenoxy)propan-2-ol
CID 3149673
1-ethyl-3-[2-(2-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine
CID 3526735
(2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 6983915

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-amino-3-[2-(diethylamino)ethyl]benzimidazol-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[2-amino-3-[2-(diethylamino)ethyl]benzimidazol-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol (CID 7045978) is (2S)-1-[2-amino-3-[2-(diethylamino)ethyl]benzimidazol-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[2-amino-3-[2-(diethylamino)ethyl]benzimidazol-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[2-amino-3-[2-(diethylamino)ethyl]benzimidazol-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol is CCN(CC)CCn1c(N)[n+](C[C@H](O)COc2ccccc2C)c2ccccc21.
What is the InChIKey of (2S)-1-[2-amino-3-[2-(diethylamino)ethyl]benzimidazol-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol?
The InChIKey is QSXDXKQXUFBCJW-IBGZPJMESA-O. The full InChI is InChI=1S/C23H32N4O2/c1-4-25(5-2)14-15-26-20-11-7-8-12-21(20)27(23(26)24)16-19(28)17-29-22-13-9-6-10-18(22)3/h6-13,19,24,28H,4-5,14-17H2,1-3H3/p+1/t19-/m0/s1.
What are the key properties of (2S)-1-[2-amino-3-[2-(diethylamino)ethyl]benzimidazol-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol?
(2S)-1-[2-amino-3-[2-(diethylamino)ethyl]benzimidazol-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 397.54 g/mol, XLogP of 2.60, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-amino-3-[2-(diethylamino)ethyl]benzimidazol-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 7045978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).