5-[(1H-benzimidazol-2-ylmethylamino)methyl]furan-2-carboxylic acid

C14H13N3O3 — CID 78929695

IUPAC5-[(1H-benzimidazol-2-ylmethylamino)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNCc2nc3ccccc3[nH]2)o1
InChIInChI=1S/C14H13N3O3/c18-14(19)12-6-5-9(20-12)7-15-8-13-16-10-3-1-2-4-11(10)17-13/h1-6,15H,7-8H2,(H,16,17)(H,18,19)
InChIKeyTUMLHCGDRNJBCZ-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.14
Rot. Bonds5

About 5-[(1H-benzimidazol-2-ylmethylamino)methyl]furan-2-carboxylic acid

5-[(1H-benzimidazol-2-ylmethylamino)methyl]furan-2-carboxylic acid (PubChem CID 78929695) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 5-[(1H-benzimidazol-2-ylmethylamino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1H-benzimidazol-2-ylmethylamino)methyl]furan-2-carboxylic acid
PubChem CID78929695
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name5-[(1H-benzimidazol-2-ylmethylamino)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNCc2nc3ccccc3[nH]2)o1
InChIInChI=1S/C14H13N3O3/c18-14(19)12-6-5-9(20-12)7-15-8-13-16-10-3-1-2-4-11(10)17-13/h1-6,15H,7-8H2,(H,16,17)(H,18,19)
InChIKeyTUMLHCGDRNJBCZ-UHFFFAOYSA-N
XLogP2.14
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[5-[(1H-benzimidazol-2-ylmethylamino)methyl]furan-2-yl]methanol
CID 78996710
N-(1H-benzimidazol-2-ylmethyl)-1-(5-bromofuran-2-yl)methanamine
CID 78911310
N-(1H-benzimidazol-2-ylmethyl)-1-[5-(methylsulfanylmethyl)furan-2-yl]methanamine
CID 78991552
5-[(1H-benzimidazol-2-ylmethylamino)methyl]furan-2-sulfonamide
CID 79013694
2-(1H-benzimidazol-2-ylmethylamino)acetic acid
CID 1081236
N-(1H-benzimidazol-2-ylmethyl)-1-cyclopropylmethanamine
CID 43655401
4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzene-1,2-diol
CID 78911241
5-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]furan-2-carboxylic acid
CID 63317708
N-(1H-benzimidazol-2-ylmethyl)-2-(4-hydroxyphenyl)acetamide
CID 47008572
5-(1H-benzimidazol-2-ylsulfanyl)furan-2-carboxylic acid
CID 62206739
4-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-benzylbenzamide
CID 129067460
5-[[(5-methylfuran-2-yl)methylamino]methyl]furan-2-carboxylic acid
CID 63317717

Frequently Asked Questions

What is the IUPAC name of 5-[(1H-benzimidazol-2-ylmethylamino)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(1H-benzimidazol-2-ylmethylamino)methyl]furan-2-carboxylic acid (CID 78929695) is 5-[(1H-benzimidazol-2-ylmethylamino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(1H-benzimidazol-2-ylmethylamino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(1H-benzimidazol-2-ylmethylamino)methyl]furan-2-carboxylic acid is O=C(O)c1ccc(CNCc2nc3ccccc3[nH]2)o1.
What is the InChIKey of 5-[(1H-benzimidazol-2-ylmethylamino)methyl]furan-2-carboxylic acid?
The InChIKey is TUMLHCGDRNJBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c18-14(19)12-6-5-9(20-12)7-15-8-13-16-10-3-1-2-4-11(10)17-13/h1-6,15H,7-8H2,(H,16,17)(H,18,19).
What are the key properties of 5-[(1H-benzimidazol-2-ylmethylamino)methyl]furan-2-carboxylic acid?
5-[(1H-benzimidazol-2-ylmethylamino)methyl]furan-2-carboxylic acid has a molecular weight of 271.28 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1H-benzimidazol-2-ylmethylamino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 78929695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).