2-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]methyl]butanoic acid

C13H17N3O3 — CID 115249939

IUPAC2-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]methyl]butanoic acid
SMILESCCC(CNCc1ccc2[nH]c(=O)[nH]c2c1)C(=O)O
InChIInChI=1S/C13H17N3O3/c1-2-9(12(17)18)7-14-6-8-3-4-10-11(5-8)16-13(19)15-10/h3-5,9,14H,2,6-7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyLJQWYNJGZDJVGA-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.06
Rot. Bonds6

About 2-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]methyl]butanoic acid

2-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]methyl]butanoic acid (PubChem CID 115249939) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]methyl]butanoic acid
PubChem CID115249939
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name2-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]methyl]butanoic acid
SMILESCCC(CNCc1ccc2[nH]c(=O)[nH]c2c1)C(=O)O
InChIInChI=1S/C13H17N3O3/c1-2-9(12(17)18)7-14-6-8-3-4-10-11(5-8)16-13(19)15-10/h3-5,9,14H,2,6-7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyLJQWYNJGZDJVGA-UHFFFAOYSA-N
XLogP1.06
TPSA97.98 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2-oxopropylamino)methyl]-1,3-dihydrobenzimidazol-2-one
CID 115234767
2-[(2,3-dihydro-1H-inden-5-ylmethylamino)methyl]butanoic acid
CID 115249897
2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoic acid
CID 115249888
2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]butanoic acid
CID 115249892
5-[(aminomethylamino)methyl]-1,3-dihydrobenzimidazol-2-one
CID 115225769
2-[(isoquinolin-7-ylmethylamino)methyl]butanoic acid
CID 166265909
5-[(2-aminoethylamino)methyl]-1,3-dihydrobenzimidazol-2-one
CID 115195337
1-benzyl-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]urea
CID 110775421
4-oxo-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]butanoic acid
CID 82501247
N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-2-phenylacetamide
CID 110785246
2-methyl-2-(methylamino)-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]propanamide
CID 115165741
N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-3-phenylbutanamide
CID 155518930

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]methyl]butanoic acid?
The IUPAC name of 2-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]methyl]butanoic acid (CID 115249939) is 2-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]methyl]butanoic acid is CCC(CNCc1ccc2[nH]c(=O)[nH]c2c1)C(=O)O.
What is the InChIKey of 2-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]methyl]butanoic acid?
The InChIKey is LJQWYNJGZDJVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-2-9(12(17)18)7-14-6-8-3-4-10-11(5-8)16-13(19)15-10/h3-5,9,14H,2,6-7H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]methyl]butanoic acid?
2-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]methyl]butanoic acid has a molecular weight of 263.30 g/mol, XLogP of 1.06, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]methyl]butanoic acid is sourced from PubChem (CID 115249939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).