4-[2-(benzotriazol-1-yl)ethylcarbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid

C18H22N4O3 — CID 166284785

IUPAC4-[2-(benzotriazol-1-yl)ethylcarbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(C(=O)NCCn3nnc4ccccc43)(CC1)CC2
InChIInChI=1S/C18H22N4O3/c23-15(17-5-8-18(9-6-17,10-7-17)16(24)25)19-11-12-22-14-4-2-1-3-13(14)20-21-22/h1-4H,5-12H2,(H,19,23)(H,24,25)
InChIKeyIDGJENMRBULDDX-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.97
Rot. Bonds5

About 4-[2-(benzotriazol-1-yl)ethylcarbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[2-(benzotriazol-1-yl)ethylcarbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 166284785) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 4-[2-(benzotriazol-1-yl)ethylcarbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(benzotriazol-1-yl)ethylcarbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID166284785
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name4-[2-(benzotriazol-1-yl)ethylcarbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(C(=O)NCCn3nnc4ccccc43)(CC1)CC2
InChIInChI=1S/C18H22N4O3/c23-15(17-5-8-18(9-6-17,10-7-17)16(24)25)19-11-12-22-14-4-2-1-3-13(14)20-21-22/h1-4H,5-12H2,(H,19,23)(H,24,25)
InChIKeyIDGJENMRBULDDX-UHFFFAOYSA-N
XLogP1.97
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(benzotriazol-1-yl)ethyl]-2-(1-bicyclo[2.2.1]heptanyl)acetamide
CID 166286736
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CID 3759222
N-[2-(benzotriazol-1-yl)ethyl]-N'-cycloheptylbutanediamide
CID 46982982
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
18-(benzotriazol-1-yl)octadecanoic acid
CID 19873915
2-(benzotriazol-1-yl)-N-(2-piperidin-1-ylethyl)acetamide
CID 10379321
acetic acid;1-octylbenzotriazole
CID 175150004
2-(benzotriazol-1-yl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]acetamide
CID 122277400
N-[2-(benzotriazol-1-yl)ethyl]-2-[(4-methylphenyl)sulfonylamino]acetamide
CID 154848638
3-(benzotriazol-1-yl)propane-1,1-diol
CID 66686231
N-[3-(benzotriazol-1-yl)propyl]pyrazolidine-3-carboxamide
CID 74546278
N-[1,3-bis(benzotriazol-1-yl)propyl]benzamide
CID 4564870

Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzotriazol-1-yl)ethylcarbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[2-(benzotriazol-1-yl)ethylcarbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 166284785) is 4-[2-(benzotriazol-1-yl)ethylcarbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[2-(benzotriazol-1-yl)ethylcarbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[2-(benzotriazol-1-yl)ethylcarbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid is O=C(O)C12CCC(C(=O)NCCn3nnc4ccccc43)(CC1)CC2.
What is the InChIKey of 4-[2-(benzotriazol-1-yl)ethylcarbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is IDGJENMRBULDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c23-15(17-5-8-18(9-6-17,10-7-17)16(24)25)19-11-12-22-14-4-2-1-3-13(14)20-21-22/h1-4H,5-12H2,(H,19,23)(H,24,25).
What are the key properties of 4-[2-(benzotriazol-1-yl)ethylcarbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[2-(benzotriazol-1-yl)ethylcarbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 342.40 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzotriazol-1-yl)ethylcarbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 166284785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).