5-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]furan-3-carboxylic acid

C15H15N3O3 — CID 104608892

IUPAC5-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]furan-3-carboxylic acid
SMILESCC(NCc1cc(C(=O)O)co1)c1nc2ccccc2[nH]1
InChIInChI=1S/C15H15N3O3/c1-9(14-17-12-4-2-3-5-13(12)18-14)16-7-11-6-10(8-21-11)15(19)20/h2-6,8-9,16H,7H2,1H3,(H,17,18)(H,19,20)
InChIKeyIHKNOXDHYJLDGI-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.70
Rot. Bonds5

About 5-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]furan-3-carboxylic acid

5-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]furan-3-carboxylic acid (PubChem CID 104608892) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 5-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]furan-3-carboxylic acid
PubChem CID104608892
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name5-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]furan-3-carboxylic acid
SMILESCC(NCc1cc(C(=O)O)co1)c1nc2ccccc2[nH]1
InChIInChI=1S/C15H15N3O3/c1-9(14-17-12-4-2-3-5-13(12)18-14)16-7-11-6-10(8-21-11)15(19)20/h2-6,8-9,16H,7H2,1H3,(H,17,18)(H,19,20)
InChIKeyIHKNOXDHYJLDGI-UHFFFAOYSA-N
XLogP2.70
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1H-benzimidazol-2-yl)-N-[(5-bromofuran-2-yl)methyl]ethanamine
CID 55023348
1-(1H-benzimidazol-2-yl)-N-[(5-chlorofuran-2-yl)methyl]ethanamine
CID 60665126
1-(1H-benzimidazol-2-yl)-N-[(2-methylphenyl)methyl]ethanamine
CID 60664275
1-(1H-benzimidazol-2-yl)-N-[(2,3-difluorophenyl)methyl]ethanamine
CID 63668582
1-(1H-benzimidazol-2-yl)-N-[(3,4-dichlorophenyl)methyl]ethanamine
CID 60664241
2-[1-(1H-benzimidazol-2-yl)ethylamino]propanoic acid
CID 66173148
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]propanamide
CID 751231
1-(1H-benzimidazol-2-yl)-N-[(3-chloro-4-methylphenyl)methyl]ethanamine
CID 106816789
N-[1-(1H-benzimidazol-2-yl)ethyl]acetamide
CID 3149717
1-(1H-benzimidazol-2-yl)-N-[(1-methylpyrrol-3-yl)methyl]ethanamine
CID 66397290
1-(1H-benzimidazol-2-yl)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 62673725
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2,2-dimethylpropanamide
CID 751239

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]furan-3-carboxylic acid (CID 104608892) is 5-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]furan-3-carboxylic acid is CC(NCc1cc(C(=O)O)co1)c1nc2ccccc2[nH]1.
What is the InChIKey of 5-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]furan-3-carboxylic acid?
The InChIKey is IHKNOXDHYJLDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-9(14-17-12-4-2-3-5-13(12)18-14)16-7-11-6-10(8-21-11)15(19)20/h2-6,8-9,16H,7H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 5-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]furan-3-carboxylic acid?
5-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]furan-3-carboxylic acid has a molecular weight of 285.30 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 104608892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).