1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]benzimidazole-5-carboxylic acid

C14H17N3O3 — CID 45282385

IUPAC1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]benzimidazole-5-carboxylic acid
SMILESCC(C)NC(=O)C(C)n1cnc2cc(C(=O)O)ccc21
InChIInChI=1S/C14H17N3O3/c1-8(2)16-13(18)9(3)17-7-15-11-6-10(14(19)20)4-5-12(11)17/h4-9H,1-3H3,(H,16,18)(H,19,20)
InChIKeyWBKXIQYPBSINSA-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.82
Rot. Bonds4

About 1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]benzimidazole-5-carboxylic acid

1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]benzimidazole-5-carboxylic acid (PubChem CID 45282385) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]benzimidazole-5-carboxylic acid
PubChem CID45282385
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]benzimidazole-5-carboxylic acid
SMILESCC(C)NC(=O)C(C)n1cnc2cc(C(=O)O)ccc21
InChIInChI=1S/C14H17N3O3/c1-8(2)16-13(18)9(3)17-7-15-11-6-10(14(19)20)4-5-12(11)17/h4-9H,1-3H3,(H,16,18)(H,19,20)
InChIKeyWBKXIQYPBSINSA-UHFFFAOYSA-N
XLogP1.82
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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1-hexan-3-ylbenzimidazole-5-carboxylic acid
CID 62118038
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CID 82500461
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1-(1-thiophen-3-ylpropan-2-yl)benzimidazole-5-carboxylic acid
CID 61477345
2-[2-(benzimidazol-1-yl)propanoylamino]-2-cyclopropylacetic acid
CID 62697653
N-[2-[2-(benzimidazol-1-yl)propanoylamino]ethyl]benzamide
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1-[2-(methylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid
CID 28524828
N-(4-acetylphenyl)-1-propan-2-ylbenzimidazole-5-carboxamide
CID 110765756
3-(3-ethylpentan-2-yl)benzimidazole-5-carboxylic acid
CID 82791090

Frequently Asked Questions

What is the IUPAC name of 1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]benzimidazole-5-carboxylic acid (CID 45282385) is 1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]benzimidazole-5-carboxylic acid is CC(C)NC(=O)C(C)n1cnc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]benzimidazole-5-carboxylic acid?
The InChIKey is WBKXIQYPBSINSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-8(2)16-13(18)9(3)17-7-15-11-6-10(14(19)20)4-5-12(11)17/h4-9H,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]benzimidazole-5-carboxylic acid?
1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]benzimidazole-5-carboxylic acid has a molecular weight of 275.31 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 45282385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).