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

C24H34N4O3+2 — CID 6983915

IUPAC(2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
SMILESCOc1ccc(OC[C@@H](O)C[n+]2c(N)n(CC[NH+]3CCCCC3)c3ccccc32)cc1
InChIInChI=1S/C24H32N4O3/c1-30-20-9-11-21(12-10-20)31-18-19(29)17-28-23-8-4-3-7-22(23)27(24(28)25)16-15-26-13-5-2-6-14-26/h3-4,7-12,19,25,29H,2,5-6,13-18H2,1H3/p+2/t19-/m0/s1
InChIKeyDGODGIALPBBEFJ-IBGZPJMESA-P
MW426.56 g/mol
LogP1.03
Rot. Bonds9

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

(2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol (PubChem CID 6983915) has the molecular formula C24H34N4O3+2 and a molecular weight of 426.56 g/mol. Its IUPAC name is (2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
PubChem CID6983915
Molecular FormulaC24H34N4O3+2
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Name(2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
SMILESCOc1ccc(OC[C@@H](O)C[n+]2c(N)n(CC[NH+]3CCCCC3)c3ccccc32)cc1
InChIInChI=1S/C24H32N4O3/c1-30-20-9-11-21(12-10-20)31-18-19(29)17-28-23-8-4-3-7-22(23)27(24(28)25)16-15-26-13-5-2-6-14-26/h3-4,7-12,19,25,29H,2,5-6,13-18H2,1H3/p+2/t19-/m0/s1
InChIKeyDGODGIALPBBEFJ-IBGZPJMESA-P
XLogP1.03
TPSA77.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
(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-pentylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 4161435
2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-thiophen-2-ylethanol
CID 4106021
(1S)-2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-thiophen-2-ylethanol
CID 6967882
(2S)-1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 6948125
(1S)-2-[2-amino-3-(2-pyrrolidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(furan-2-yl)ethanol
CID 6940259
(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-ylethyl)benzimidazol-1-ium-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 6983833
(1R)-2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanol
CID 6963114

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol (CID 6983915) is (2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol is COc1ccc(OC[C@@H](O)C[n+]2c(N)n(CC[NH+]3CCCCC3)c3ccccc32)cc1.
What is the InChIKey of (2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol?
The InChIKey is DGODGIALPBBEFJ-IBGZPJMESA-P. The full InChI is InChI=1S/C24H32N4O3/c1-30-20-9-11-21(12-10-20)31-18-19(29)17-28-23-8-4-3-7-22(23)27(24(28)25)16-15-26-13-5-2-6-14-26/h3-4,7-12,19,25,29H,2,5-6,13-18H2,1H3/p+2/t19-/m0/s1.
What are the key properties of (2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol?
(2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol has a molecular weight of 426.56 g/mol, XLogP of 1.03, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol is sourced from PubChem (CID 6983915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).