3-[(4-ethylmorpholin-2-yl)methyl]benzotriazole-5-carboxylic acid

C14H18N4O3 — CID 114400330

IUPAC3-[(4-ethylmorpholin-2-yl)methyl]benzotriazole-5-carboxylic acid
SMILESCCN1CCOC(Cn2nnc3ccc(C(=O)O)cc32)C1
InChIInChI=1S/C14H18N4O3/c1-2-17-5-6-21-11(8-17)9-18-13-7-10(14(19)20)3-4-12(13)15-16-18/h3-4,7,11H,2,5-6,8-9H2,1H3,(H,19,20)
InChIKeyMMRFOHABXWRQCV-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.85
Rot. Bonds4

About 3-[(4-ethylmorpholin-2-yl)methyl]benzotriazole-5-carboxylic acid

3-[(4-ethylmorpholin-2-yl)methyl]benzotriazole-5-carboxylic acid (PubChem CID 114400330) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-[(4-ethylmorpholin-2-yl)methyl]benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(4-ethylmorpholin-2-yl)methyl]benzotriazole-5-carboxylic acid
PubChem CID114400330
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name3-[(4-ethylmorpholin-2-yl)methyl]benzotriazole-5-carboxylic acid
SMILESCCN1CCOC(Cn2nnc3ccc(C(=O)O)cc32)C1
InChIInChI=1S/C14H18N4O3/c1-2-17-5-6-21-11(8-17)9-18-13-7-10(14(19)20)3-4-12(13)15-16-18/h3-4,7,11H,2,5-6,8-9H2,1H3,(H,19,20)
InChIKeyMMRFOHABXWRQCV-UHFFFAOYSA-N
XLogP0.85
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-methylmorpholin-2-yl)methyl]benzotriazole-5-carboxylic acid
CID 82783737
3-[(4-ethylmorpholin-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 114400969
2-[(4-ethylmorpholin-2-yl)methyl]pyrazole-3-carboxylic acid
CID 79172074
3-[(1-methylpiperidin-3-yl)methyl]benzotriazole-5-carboxylic acid
CID 82784140
5-(2-aminoethyl)-1-[(4-ethylmorpholin-2-yl)methyl]triazole-4-carboxylic acid
CID 103119379
3-[[(4-ethylmorpholin-2-yl)methylamino]methyl]benzoic acid
CID 103267262
4-[[(4-ethylmorpholin-2-yl)methylamino]methyl]benzoic acid
CID 114399651
3-(2-methylpropyl)benzotriazole-5-carboxylic acid
CID 82784677
3-(thiolan-3-ylmethyl)benzotriazole-5-carboxylic acid
CID 107296493
4-[(4-ethylmorpholin-2-yl)methylamino]benzamide
CID 79166709
1-[(4-ethylmorpholin-2-yl)methyl]pyrrole-2,5-dione
CID 114400408
[1-[(4-ethylmorpholin-2-yl)methyl]triazol-4-yl]methanol
CID 79183183

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylmorpholin-2-yl)methyl]benzotriazole-5-carboxylic acid?
The IUPAC name of 3-[(4-ethylmorpholin-2-yl)methyl]benzotriazole-5-carboxylic acid (CID 114400330) is 3-[(4-ethylmorpholin-2-yl)methyl]benzotriazole-5-carboxylic acid.
What is the SMILES notation for 3-[(4-ethylmorpholin-2-yl)methyl]benzotriazole-5-carboxylic acid?
The canonical SMILES for 3-[(4-ethylmorpholin-2-yl)methyl]benzotriazole-5-carboxylic acid is CCN1CCOC(Cn2nnc3ccc(C(=O)O)cc32)C1.
What is the InChIKey of 3-[(4-ethylmorpholin-2-yl)methyl]benzotriazole-5-carboxylic acid?
The InChIKey is MMRFOHABXWRQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-2-17-5-6-21-11(8-17)9-18-13-7-10(14(19)20)3-4-12(13)15-16-18/h3-4,7,11H,2,5-6,8-9H2,1H3,(H,19,20).
What are the key properties of 3-[(4-ethylmorpholin-2-yl)methyl]benzotriazole-5-carboxylic acid?
3-[(4-ethylmorpholin-2-yl)methyl]benzotriazole-5-carboxylic acid has a molecular weight of 290.32 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylmorpholin-2-yl)methyl]benzotriazole-5-carboxylic acid is sourced from PubChem (CID 114400330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).