2-butan-2-yl-1-[2-(diethylamino)ethyl]benzimidazole-5-carboxylic acid

C18H27N3O2 — CID 46309354

IUPAC2-butan-2-yl-1-[2-(diethylamino)ethyl]benzimidazole-5-carboxylic acid
SMILESCCC(C)c1nc2cc(C(=O)O)ccc2n1CCN(CC)CC
InChIInChI=1S/C18H27N3O2/c1-5-13(4)17-19-15-12-14(18(22)23)8-9-16(15)21(17)11-10-20(6-2)7-3/h8-9,12-13H,5-7,10-11H2,1-4H3,(H,22,23)
InChIKeyAXVJYKWHGIVLKA-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.59
Rot. Bonds8

About 2-butan-2-yl-1-[2-(diethylamino)ethyl]benzimidazole-5-carboxylic acid

2-butan-2-yl-1-[2-(diethylamino)ethyl]benzimidazole-5-carboxylic acid (PubChem CID 46309354) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 2-butan-2-yl-1-[2-(diethylamino)ethyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-butan-2-yl-1-[2-(diethylamino)ethyl]benzimidazole-5-carboxylic acid
PubChem CID46309354
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name2-butan-2-yl-1-[2-(diethylamino)ethyl]benzimidazole-5-carboxylic acid
SMILESCCC(C)c1nc2cc(C(=O)O)ccc2n1CCN(CC)CC
InChIInChI=1S/C18H27N3O2/c1-5-13(4)17-19-15-12-14(18(22)23)8-9-16(15)21(17)11-10-20(6-2)7-3/h8-9,12-13H,5-7,10-11H2,1-4H3,(H,22,23)
InChIKeyAXVJYKWHGIVLKA-UHFFFAOYSA-N
XLogP3.59
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-butan-2-yl-1-(2-ethoxyethyl)benzimidazole-5-carboxylic acid
CID 46309219
2-(2-butan-2-yl-5-chlorobenzimidazol-1-yl)-N,N-diethylethanamine
CID 46309377
1-butyl-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322844
3-(2-butan-2-yl-5-chlorobenzimidazol-1-yl)-N,N-diethylpropan-1-amine
CID 46308838
2-(1-hydroxyethyl)-1-(2-hydroxyethyl)benzimidazole-5-carboxylic acid
CID 46308149
2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid
CID 63227149
1-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322914
1-(2-methylpropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322894
1-[1-[2-(dimethylamino)ethyl]-2-pentan-3-ylbenzimidazol-5-yl]ethanone
CID 82142245
2-propan-2-yl-1-(2-sulfamoylethyl)benzimidazole-5-carboxylic acid
CID 43552592
1-[1-[2-(dimethylamino)ethyl]-2-propan-2-ylbenzimidazol-5-yl]ethanone
CID 94743219
2-butan-2-yl-5-chloro-1-propylbenzimidazole
CID 46310727

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-1-[2-(diethylamino)ethyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-butan-2-yl-1-[2-(diethylamino)ethyl]benzimidazole-5-carboxylic acid (CID 46309354) is 2-butan-2-yl-1-[2-(diethylamino)ethyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-butan-2-yl-1-[2-(diethylamino)ethyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-butan-2-yl-1-[2-(diethylamino)ethyl]benzimidazole-5-carboxylic acid is CCC(C)c1nc2cc(C(=O)O)ccc2n1CCN(CC)CC.
What is the InChIKey of 2-butan-2-yl-1-[2-(diethylamino)ethyl]benzimidazole-5-carboxylic acid?
The InChIKey is AXVJYKWHGIVLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-5-13(4)17-19-15-12-14(18(22)23)8-9-16(15)21(17)11-10-20(6-2)7-3/h8-9,12-13H,5-7,10-11H2,1-4H3,(H,22,23).
What are the key properties of 2-butan-2-yl-1-[2-(diethylamino)ethyl]benzimidazole-5-carboxylic acid?
2-butan-2-yl-1-[2-(diethylamino)ethyl]benzimidazole-5-carboxylic acid has a molecular weight of 317.43 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-1-[2-(diethylamino)ethyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 46309354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).