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

C15H19N3O3 — CID 114400968

IUPAC3-[(4-ethylmorpholin-2-yl)methyl]benzimidazole-4-carboxylic acid
SMILESCCN1CCOC(Cn2cnc3cccc(C(=O)O)c32)C1
InChIInChI=1S/C15H19N3O3/c1-2-17-6-7-21-11(8-17)9-18-10-16-13-5-3-4-12(14(13)18)15(19)20/h3-5,10-11H,2,6-9H2,1H3,(H,19,20)
InChIKeyPFDIXRVLZKFBBS-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.46
Rot. Bonds4

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

3-[(4-ethylmorpholin-2-yl)methyl]benzimidazole-4-carboxylic acid (PubChem CID 114400968) 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-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-ethylmorpholin-2-yl)methyl]benzimidazole-4-carboxylic acid
PubChem CID114400968
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name3-[(4-ethylmorpholin-2-yl)methyl]benzimidazole-4-carboxylic acid
SMILESCCN1CCOC(Cn2cnc3cccc(C(=O)O)c32)C1
InChIInChI=1S/C15H19N3O3/c1-2-17-6-7-21-11(8-17)9-18-10-16-13-5-3-4-12(14(13)18)15(19)20/h3-5,10-11H,2,6-9H2,1H3,(H,19,20)
InChIKeyPFDIXRVLZKFBBS-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-[(4-ethylmorpholin-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 114400969
1-[(4-ethylmorpholin-2-yl)methyl]indole-3-carboxylic acid
CID 79175356
3-propylbenzimidazole-4-carboxylic acid
CID 82647147
3-[(1-ethylcyclopropyl)methyl]benzimidazole-4-carboxylic acid
CID 114101518
2-[(5,6-difluorobenzimidazol-1-yl)methyl]-4-ethylmorpholine
CID 116620880
1-[(4-ethylmorpholin-2-yl)methyl]pyrimidin-2-one
CID 116618394
1-[(4-ethylmorpholin-2-yl)methyl]imidazole-4,5-dicarbonitrile
CID 112595470
2-[(4-ethylmorpholin-2-yl)methyl]pyrazole-3-carboxylic acid
CID 79172074
3-(thiolan-3-ylmethyl)benzimidazole-4-carboxylic acid
CID 107297656
2-[(4-ethylmorpholin-2-yl)methylamino]pyridine-3-carboxamide
CID 115619041
3-[(1,1-dioxothiolan-3-yl)methyl]benzimidazole-4-carboxylic acid
CID 115933261
5-bromo-6-chloro-3-[(4-ethylmorpholin-2-yl)methyl]pyrimidin-4-one
CID 114583459

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylmorpholin-2-yl)methyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 3-[(4-ethylmorpholin-2-yl)methyl]benzimidazole-4-carboxylic acid (CID 114400968) is 3-[(4-ethylmorpholin-2-yl)methyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[(4-ethylmorpholin-2-yl)methyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-[(4-ethylmorpholin-2-yl)methyl]benzimidazole-4-carboxylic acid is CCN1CCOC(Cn2cnc3cccc(C(=O)O)c32)C1.
What is the InChIKey of 3-[(4-ethylmorpholin-2-yl)methyl]benzimidazole-4-carboxylic acid?
The InChIKey is PFDIXRVLZKFBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-2-17-6-7-21-11(8-17)9-18-10-16-13-5-3-4-12(14(13)18)15(19)20/h3-5,10-11H,2,6-9H2,1H3,(H,19,20).
What are the key properties of 3-[(4-ethylmorpholin-2-yl)methyl]benzimidazole-4-carboxylic acid?
3-[(4-ethylmorpholin-2-yl)methyl]benzimidazole-4-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-4-carboxylic acid is sourced from PubChem (CID 114400968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).