(2S)-1-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol

C23H31N4O4+ — CID 6965426

IUPAC(2S)-1-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol
SMILESCOc1ccccc1OC[C@@H](O)C[n+]1c(N)n(CCN2CCOCC2)c2ccccc21
InChIInChI=1S/C23H30N4O4/c1-29-21-8-4-5-9-22(21)31-17-18(28)16-27-20-7-3-2-6-19(20)26(23(27)24)11-10-25-12-14-30-15-13-25/h2-9,18,24,28H,10-17H2,1H3/p+1/t18-/m0/s1
InChIKeyDOXBCNGHOKZNIB-SFHVURJKSA-O
MW427.53 g/mol
LogP1.29
Rot. Bonds9

About (2S)-1-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol

(2S)-1-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol (PubChem CID 6965426) has the molecular formula C23H31N4O4+ and a molecular weight of 427.53 g/mol. Its IUPAC name is (2S)-1-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol
PubChem CID6965426
Molecular FormulaC23H31N4O4+
Molecular Weight427.53 g/mol
Exact Mass427.23
IUPAC Name(2S)-1-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol
SMILESCOc1ccccc1OC[C@@H](O)C[n+]1c(N)n(CCN2CCOCC2)c2ccccc21
InChIInChI=1S/C23H30N4O4/c1-29-21-8-4-5-9-22(21)31-17-18(28)16-27-20-7-3-2-6-19(20)26(23(27)24)11-10-25-12-14-30-15-13-25/h2-9,18,24,28H,10-17H2,1H3/p+1/t18-/m0/s1
InChIKeyDOXBCNGHOKZNIB-SFHVURJKSA-O
XLogP1.29
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[2-amino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol
CID 6965423
(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
(2S)-1-[2-amino-3-[2-(diethylamino)ethyl]benzimidazol-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 7045978
1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 4000409
2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide
CID 51062841
(2S)-1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 6948125
1-(1-adamantyl)-2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]ethanone
CID 7060423
(2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methoxyphenoxy)propan-2-ol
CID 29169851
2-morpholin-4-ylethyl 2-(2-methoxyphenoxy)acetate
CID 23620376
1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 3144459
2-(2-methoxyphenoxy)-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethanone
CID 113073699

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol (CID 6965426) is (2S)-1-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol is COc1ccccc1OC[C@@H](O)C[n+]1c(N)n(CCN2CCOCC2)c2ccccc21.
What is the InChIKey of (2S)-1-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol?
The InChIKey is DOXBCNGHOKZNIB-SFHVURJKSA-O. The full InChI is InChI=1S/C23H30N4O4/c1-29-21-8-4-5-9-22(21)31-17-18(28)16-27-20-7-3-2-6-19(20)26(23(27)24)11-10-25-12-14-30-15-13-25/h2-9,18,24,28H,10-17H2,1H3/p+1/t18-/m0/s1.
What are the key properties of (2S)-1-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol?
(2S)-1-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol has a molecular weight of 427.53 g/mol, XLogP of 1.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol is sourced from PubChem (CID 6965426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).