1-(oxolan-2-ylmethyl)-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid

C18H23N3O4 — CID 42817394

IUPAC1-(oxolan-2-ylmethyl)-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid
SMILESCCC(=O)NCCc1nc2cc(C(=O)O)ccc2n1CC1CCCO1
InChIInChI=1S/C18H23N3O4/c1-2-17(22)19-8-7-16-20-14-10-12(18(23)24)5-6-15(14)21(16)11-13-4-3-9-25-13/h5-6,10,13H,2-4,7-9,11H2,1H3,(H,19,22)(H,23,24)
InChIKeyOJLYUVRGYZKEEL-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.98
Rot. Bonds7

About 1-(oxolan-2-ylmethyl)-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid

1-(oxolan-2-ylmethyl)-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid (PubChem CID 42817394) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-(oxolan-2-ylmethyl)-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(oxolan-2-ylmethyl)-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid
PubChem CID42817394
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name1-(oxolan-2-ylmethyl)-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid
SMILESCCC(=O)NCCc1nc2cc(C(=O)O)ccc2n1CC1CCCO1
InChIInChI=1S/C18H23N3O4/c1-2-17(22)19-8-7-16-20-14-10-12(18(23)24)5-6-15(14)21(16)11-13-4-3-9-25-13/h5-6,10,13H,2-4,7-9,11H2,1H3,(H,19,22)(H,23,24)
InChIKeyOJLYUVRGYZKEEL-UHFFFAOYSA-N
XLogP1.98
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-fluorophenyl)methyl]-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid
CID 24717827
2-[[[2-(3-chlorophenyl)acetyl]amino]methyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 42817367
2-[2-(cyclopentanecarbonylamino)ethyl]-1-(cyclopropylmethyl)benzimidazole-5-carboxylic acid
CID 42817396
methyl 2-(chloromethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175589218
1-(oxolan-2-ylmethyl)-2-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzimidazole-5-carboxylic acid
CID 42817371
1-(2-methylpropyl)-2-[2-(propan-2-ylcarbamoylamino)ethyl]benzimidazole-5-carboxylic acid
CID 42817345
2-(oxolan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carboxylic acid
CID 86714375
1-ethyl-2-[2-(2-methylpropanoylamino)ethyl]benzimidazole-5-carboxylic acid
CID 42817392
2-ethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 63711769
2-[(4-ethoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
CID 10098873
2-propyl-1-(thiolan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 80584048
2-(hydroxymethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175517363

Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-2-ylmethyl)-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-(oxolan-2-ylmethyl)-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid (CID 42817394) is 1-(oxolan-2-ylmethyl)-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(oxolan-2-ylmethyl)-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(oxolan-2-ylmethyl)-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid is CCC(=O)NCCc1nc2cc(C(=O)O)ccc2n1CC1CCCO1.
What is the InChIKey of 1-(oxolan-2-ylmethyl)-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid?
The InChIKey is OJLYUVRGYZKEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-2-17(22)19-8-7-16-20-14-10-12(18(23)24)5-6-15(14)21(16)11-13-4-3-9-25-13/h5-6,10,13H,2-4,7-9,11H2,1H3,(H,19,22)(H,23,24).
What are the key properties of 1-(oxolan-2-ylmethyl)-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid?
1-(oxolan-2-ylmethyl)-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid has a molecular weight of 345.40 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-ylmethyl)-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 42817394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).