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

C15H19N3O3 — CID 114400969

IUPAC3-[(4-ethylmorpholin-2-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCCN1CCOC(Cn2cnc3ccc(C(=O)O)cc32)C1
InChIInChI=1S/C15H19N3O3/c1-2-17-5-6-21-12(8-17)9-18-10-16-13-4-3-11(15(19)20)7-14(13)18/h3-4,7,10,12H,2,5-6,8-9H2,1H3,(H,19,20)
InChIKeyGEXKTCNEVORYSA-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.46
Rot. Bonds4

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

3-[(4-ethylmorpholin-2-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 114400969) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[(4-ethylmorpholin-2-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(4-ethylmorpholin-2-yl)methyl]benzimidazole-5-carboxylic acid
PubChem CID114400969
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name3-[(4-ethylmorpholin-2-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCCN1CCOC(Cn2cnc3ccc(C(=O)O)cc32)C1
InChIInChI=1S/C15H19N3O3/c1-2-17-5-6-21-12(8-17)9-18-10-16-13-4-3-11(15(19)20)7-14(13)18/h3-4,7,10,12H,2,5-6,8-9H2,1H3,(H,19,20)
InChIKeyGEXKTCNEVORYSA-UHFFFAOYSA-N
XLogP1.46
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 82791226
3-[(4-ethylmorpholin-2-yl)methyl]benzotriazole-5-carboxylic acid
CID 114400330
3-(1,4-dioxan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 82791302
2-[(5,6-difluorobenzimidazol-1-yl)methyl]-4-ethylmorpholine
CID 116620880
3-[(4-ethylmorpholin-2-yl)methyl]benzimidazole-4-carboxylic acid
CID 114400968
3-(oxetan-3-ylmethyl)benzimidazole-5-carboxylic acid
CID 151354727
methyl 3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175810663
3-(cyclobutylmethyl)benzimidazole-5-carboxylic acid
CID 82791377
1-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 54942703
chloromethyl 3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175836767
3-[[(4-ethylmorpholin-2-yl)methylamino]methyl]benzoic acid
CID 103267262
4-[[(4-ethylmorpholin-2-yl)methylamino]methyl]benzoic acid
CID 114399651

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylmorpholin-2-yl)methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 3-[(4-ethylmorpholin-2-yl)methyl]benzimidazole-5-carboxylic acid (CID 114400969) is 3-[(4-ethylmorpholin-2-yl)methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-[(4-ethylmorpholin-2-yl)methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-[(4-ethylmorpholin-2-yl)methyl]benzimidazole-5-carboxylic acid is CCN1CCOC(Cn2cnc3ccc(C(=O)O)cc32)C1.
What is the InChIKey of 3-[(4-ethylmorpholin-2-yl)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is GEXKTCNEVORYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-2-17-5-6-21-12(8-17)9-18-10-16-13-4-3-11(15(19)20)7-14(13)18/h3-4,7,10,12H,2,5-6,8-9H2,1H3,(H,19,20).
What are the key properties of 3-[(4-ethylmorpholin-2-yl)methyl]benzimidazole-5-carboxylic acid?
3-[(4-ethylmorpholin-2-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylmorpholin-2-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 114400969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).