methyl 3-[5-amino-2-(1-hydroxyethyl)benzimidazol-1-yl]propanoate

C13H17N3O3 — CID 55091800

IUPACmethyl 3-[5-amino-2-(1-hydroxyethyl)benzimidazol-1-yl]propanoate
SMILESCOC(=O)CCn1c(C(C)O)nc2cc(N)ccc21
InChIInChI=1S/C13H17N3O3/c1-8(17)13-15-10-7-9(14)3-4-11(10)16(13)6-5-12(18)19-2/h3-4,7-8,17H,5-6,14H2,1-2H3
InChIKeyBCNWQAWHBGJHBE-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.23
Rot. Bonds4

About methyl 3-[5-amino-2-(1-hydroxyethyl)benzimidazol-1-yl]propanoate

methyl 3-[5-amino-2-(1-hydroxyethyl)benzimidazol-1-yl]propanoate (PubChem CID 55091800) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is methyl 3-[5-amino-2-(1-hydroxyethyl)benzimidazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-amino-2-(1-hydroxyethyl)benzimidazol-1-yl]propanoate
PubChem CID55091800
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Namemethyl 3-[5-amino-2-(1-hydroxyethyl)benzimidazol-1-yl]propanoate
SMILESCOC(=O)CCn1c(C(C)O)nc2cc(N)ccc21
InChIInChI=1S/C13H17N3O3/c1-8(17)13-15-10-7-9(14)3-4-11(10)16(13)6-5-12(18)19-2/h3-4,7-8,17H,5-6,14H2,1-2H3
InChIKeyBCNWQAWHBGJHBE-UHFFFAOYSA-N
XLogP1.23
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[5-amino-2-(1-hydroxyethyl)benzimidazol-1-yl]butanamide
CID 55091707
1-[5-amino-1-(4-propan-2-yloxybutyl)benzimidazol-2-yl]ethanol
CID 106008330
1-[5-amino-1-[2-(2-hydroxyethoxy)ethyl]benzimidazol-2-yl]ethanol
CID 55091268
1-[5-amino-1-[4-(dimethylamino)butyl]benzimidazol-2-yl]ethanol
CID 62595828
N-[2-(5-amino-2-propan-2-ylbenzimidazol-1-yl)ethyl]acetamide
CID 62507368
1-[5-amino-1-[2-(1-methylpyrazol-3-yl)ethyl]benzimidazol-2-yl]ethanol
CID 106106443
1-[5-amino-1-[2-(furan-2-yl)ethyl]benzimidazol-2-yl]ethanol
CID 62594347
3-[2-[(1S)-1-hydroxyethyl]-5,6-dimethoxybenzimidazol-1-yl]propanoic acid
CID 66262870
1-[5-amino-1-(cyclobutylmethyl)benzimidazol-2-yl]ethanol
CID 62595452
2-[2-(5-amino-2-propan-2-ylbenzimidazol-1-yl)ethoxy]acetamide
CID 106240243
2-propan-2-yl-1-propylbenzimidazol-5-amine
CID 43830820
1-(5-amino-1-butan-2-ylbenzimidazol-2-yl)ethanol
CID 62589068

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-amino-2-(1-hydroxyethyl)benzimidazol-1-yl]propanoate?
The IUPAC name of methyl 3-[5-amino-2-(1-hydroxyethyl)benzimidazol-1-yl]propanoate (CID 55091800) is methyl 3-[5-amino-2-(1-hydroxyethyl)benzimidazol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[5-amino-2-(1-hydroxyethyl)benzimidazol-1-yl]propanoate?
The canonical SMILES for methyl 3-[5-amino-2-(1-hydroxyethyl)benzimidazol-1-yl]propanoate is COC(=O)CCn1c(C(C)O)nc2cc(N)ccc21.
What is the InChIKey of methyl 3-[5-amino-2-(1-hydroxyethyl)benzimidazol-1-yl]propanoate?
The InChIKey is BCNWQAWHBGJHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-8(17)13-15-10-7-9(14)3-4-11(10)16(13)6-5-12(18)19-2/h3-4,7-8,17H,5-6,14H2,1-2H3.
What are the key properties of methyl 3-[5-amino-2-(1-hydroxyethyl)benzimidazol-1-yl]propanoate?
methyl 3-[5-amino-2-(1-hydroxyethyl)benzimidazol-1-yl]propanoate has a molecular weight of 263.30 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-amino-2-(1-hydroxyethyl)benzimidazol-1-yl]propanoate is sourced from PubChem (CID 55091800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).