4-[2-(3H-benzimidazol-5-yl)ethylamino]-4-oxobutanoic acid

C13H15N3O3 — CID 115163730

IUPAC4-[2-(3H-benzimidazol-5-yl)ethylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCc1ccc2nc[nH]c2c1
InChIInChI=1S/C13H15N3O3/c17-12(3-4-13(18)19)14-6-5-9-1-2-10-11(7-9)16-8-15-10/h1-2,7-8H,3-6H2,(H,14,17)(H,15,16)(H,18,19)
InChIKeyORNBXTFMGOVUBN-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.09
Rot. Bonds6

About 4-[2-(3H-benzimidazol-5-yl)ethylamino]-4-oxobutanoic acid

4-[2-(3H-benzimidazol-5-yl)ethylamino]-4-oxobutanoic acid (PubChem CID 115163730) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-[2-(3H-benzimidazol-5-yl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(3H-benzimidazol-5-yl)ethylamino]-4-oxobutanoic acid
PubChem CID115163730
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name4-[2-(3H-benzimidazol-5-yl)ethylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCc1ccc2nc[nH]c2c1
InChIInChI=1S/C13H15N3O3/c17-12(3-4-13(18)19)14-6-5-9-1-2-10-11(7-9)16-8-15-10/h1-2,7-8H,3-6H2,(H,14,17)(H,15,16)(H,18,19)
InChIKeyORNBXTFMGOVUBN-UHFFFAOYSA-N
XLogP1.09
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3H-benzimidazol-5-yl)ethyl]butanamide
CID 110791317
N-[2-(3H-benzimidazol-5-yl)ethyl]-3-thiophen-2-ylpropanamide
CID 110791377
3-(3H-benzimidazol-5-yl)propanoic acid;hydrochloride
CID 132889297
N-[2-(3H-benzimidazol-5-yl)ethyl]-3,3-dimethylbutanamide
CID 110791381
N-[2-(3H-benzimidazol-5-yl)ethyl]-2-(ethylamino)acetamide
CID 115158058
4-[2-(1,3-benzoxazol-6-yl)ethylamino]-4-oxobutanoic acid
CID 115163729
2-(3H-benzimidazol-5-yl)-N-(3-phenylpropyl)acetamide
CID 110772427
4-(3H-benzimidazol-5-yl)butan-2-one
CID 82405049
N-[2-(4-oxopentanoylamino)ethyl]-3H-benzimidazole-5-carboxamide
CID 108542186
N-(3H-benzimidazol-5-ylmethyl)-3-(4-fluorophenyl)propanamide
CID 110785494
3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoic acid
CID 115218303
N-(3H-benzimidazol-5-ylmethyl)-2-chloroacetamide
CID 146094481

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3H-benzimidazol-5-yl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(3H-benzimidazol-5-yl)ethylamino]-4-oxobutanoic acid (CID 115163730) is 4-[2-(3H-benzimidazol-5-yl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(3H-benzimidazol-5-yl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(3H-benzimidazol-5-yl)ethylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCCc1ccc2nc[nH]c2c1.
What is the InChIKey of 4-[2-(3H-benzimidazol-5-yl)ethylamino]-4-oxobutanoic acid?
The InChIKey is ORNBXTFMGOVUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c17-12(3-4-13(18)19)14-6-5-9-1-2-10-11(7-9)16-8-15-10/h1-2,7-8H,3-6H2,(H,14,17)(H,15,16)(H,18,19).
What are the key properties of 4-[2-(3H-benzimidazol-5-yl)ethylamino]-4-oxobutanoic acid?
4-[2-(3H-benzimidazol-5-yl)ethylamino]-4-oxobutanoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3H-benzimidazol-5-yl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 115163730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).