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

C23H32N4O4+2 — CID 6965423

IUPAC(2R)-1-[2-amino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol
SMILESCOc1ccccc1OC[C@H](O)C[n+]1c(N)n(CC[NH+]2CCOCC2)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+2/t18-/m1/s1
InChIKeyDOXBCNGHOKZNIB-GOSISDBHSA-P
MW428.53 g/mol
LogP-0.13
Rot. Bonds9

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

(2R)-1-[2-amino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol (PubChem CID 6965423) has the molecular formula C23H32N4O4+2 and a molecular weight of 428.53 g/mol. Its IUPAC name is (2R)-1-[2-amino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-amino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol
PubChem CID6965423
Molecular FormulaC23H32N4O4+2
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC Name(2R)-1-[2-amino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol
SMILESCOc1ccccc1OC[C@H](O)C[n+]1c(N)n(CC[NH+]2CCOCC2)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+2/t18-/m1/s1
InChIKeyDOXBCNGHOKZNIB-GOSISDBHSA-P
XLogP-0.13
TPSA87.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol
CID 6965426
(2S)-1-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 7120955
(2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 6983915
(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
(2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-ol
CID 6942557
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
(1S)-2-[2-amino-3-(2-pyrrolidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(furan-2-yl)ethanol
CID 6940259
1-[2-(4-methylphenoxy)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-3-ium-2-amine
CID 7308203
1-[2-imino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 4872754
2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-thiophen-2-ylethanol
CID 4106021

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-amino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-[2-amino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol (CID 6965423) is (2R)-1-[2-amino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[2-amino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[2-amino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol is COc1ccccc1OC[C@H](O)C[n+]1c(N)n(CC[NH+]2CCOCC2)c2ccccc21.
What is the InChIKey of (2R)-1-[2-amino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol?
The InChIKey is DOXBCNGHOKZNIB-GOSISDBHSA-P. 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+2/t18-/m1/s1.
What are the key properties of (2R)-1-[2-amino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol?
(2R)-1-[2-amino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol has a molecular weight of 428.53 g/mol, XLogP of -0.13, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-amino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol is sourced from PubChem (CID 6965423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).