4-[2-(1H-benzimidazol-2-yl)ethylamino]-4-oxobutanoate

C13H14N3O3- — CID 6997429

IUPAC4-[2-(1H-benzimidazol-2-yl)ethylamino]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C13H15N3O3/c17-12(5-6-13(18)19)14-8-7-11-15-9-3-1-2-4-10(9)16-11/h1-4H,5-8H2,(H,14,17)(H,15,16)(H,18,19)/p-1
InChIKeySBKCSACAEBNZCK-UHFFFAOYSA-M
MW260.27 g/mol
LogP-0.25
Rot. Bonds6

About 4-[2-(1H-benzimidazol-2-yl)ethylamino]-4-oxobutanoate

4-[2-(1H-benzimidazol-2-yl)ethylamino]-4-oxobutanoate (PubChem CID 6997429) has the molecular formula C13H14N3O3- and a molecular weight of 260.27 g/mol. Its IUPAC name is 4-[2-(1H-benzimidazol-2-yl)ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Name4-[2-(1H-benzimidazol-2-yl)ethylamino]-4-oxobutanoate
PubChem CID6997429
Molecular FormulaC13H14N3O3-
Molecular Weight260.27 g/mol
Exact Mass260.10
IUPAC Name4-[2-(1H-benzimidazol-2-yl)ethylamino]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C13H15N3O3/c17-12(5-6-13(18)19)14-8-7-11-15-9-3-1-2-4-10(9)16-11/h1-4H,5-8H2,(H,14,17)(H,15,16)(H,18,19)/p-1
InChIKeySBKCSACAEBNZCK-UHFFFAOYSA-M
XLogP-0.25
TPSA97.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetamido-N-[2-(1H-benzimidazol-2-yl)ethyl]propanamide
CID 43229201
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxobutanamide
CID 110460612
4-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]pentanamide;dihydrochloride
CID 120564313
N-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-4-oxobutyl]benzamide
CID 32757779
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-thiophen-2-ylpropanamide
CID 17417855
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-ethoxyacetamide
CID 43229187
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-fluorophenyl)sulfanylpropanamide
CID 30209739
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-fluorophenyl)acetamide
CID 5297042
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(2-methylpyrazol-3-yl)propanamide
CID 77090072
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-imidazol-1-ylpropanamide
CID 43229181
N-[2-(1H-benzimidazol-2-yl)ethyl]-5-(1,3-benzothiazol-2-yl)pentanamide
CID 30249316
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethylurea
CID 43224751

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-benzimidazol-2-yl)ethylamino]-4-oxobutanoate?
The IUPAC name of 4-[2-(1H-benzimidazol-2-yl)ethylamino]-4-oxobutanoate (CID 6997429) is 4-[2-(1H-benzimidazol-2-yl)ethylamino]-4-oxobutanoate.
What is the SMILES notation for 4-[2-(1H-benzimidazol-2-yl)ethylamino]-4-oxobutanoate?
The canonical SMILES for 4-[2-(1H-benzimidazol-2-yl)ethylamino]-4-oxobutanoate is O=C([O-])CCC(=O)NCCc1nc2ccccc2[nH]1.
What is the InChIKey of 4-[2-(1H-benzimidazol-2-yl)ethylamino]-4-oxobutanoate?
The InChIKey is SBKCSACAEBNZCK-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15N3O3/c17-12(5-6-13(18)19)14-8-7-11-15-9-3-1-2-4-10(9)16-11/h1-4H,5-8H2,(H,14,17)(H,15,16)(H,18,19)/p-1.
What are the key properties of 4-[2-(1H-benzimidazol-2-yl)ethylamino]-4-oxobutanoate?
4-[2-(1H-benzimidazol-2-yl)ethylamino]-4-oxobutanoate has a molecular weight of 260.27 g/mol, XLogP of -0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-benzimidazol-2-yl)ethylamino]-4-oxobutanoate is sourced from PubChem (CID 6997429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).