7-(3-morpholin-4-ylpropoxy)-3H-benzimidazole-5-carboxylic acid

C15H19N3O4 — CID 157021072

IUPAC7-(3-morpholin-4-ylpropoxy)-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1cc(OCCCN2CCOCC2)c2nc[nH]c2c1
InChIInChI=1S/C15H19N3O4/c19-15(20)11-8-12-14(17-10-16-12)13(9-11)22-5-1-2-18-3-6-21-7-4-18/h8-10H,1-7H2,(H,16,17)(H,19,20)
InChIKeyJBEITWREZVRLFR-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.36
Rot. Bonds6

About 7-(3-morpholin-4-ylpropoxy)-3H-benzimidazole-5-carboxylic acid

7-(3-morpholin-4-ylpropoxy)-3H-benzimidazole-5-carboxylic acid (PubChem CID 157021072) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is 7-(3-morpholin-4-ylpropoxy)-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name7-(3-morpholin-4-ylpropoxy)-3H-benzimidazole-5-carboxylic acid
PubChem CID157021072
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name7-(3-morpholin-4-ylpropoxy)-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1cc(OCCCN2CCOCC2)c2nc[nH]c2c1
InChIInChI=1S/C15H19N3O4/c19-15(20)11-8-12-14(17-10-16-12)13(9-11)22-5-1-2-18-3-6-21-7-4-18/h8-10H,1-7H2,(H,16,17)(H,19,20)
InChIKeyJBEITWREZVRLFR-UHFFFAOYSA-N
XLogP1.36
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-(1,4-oxazepan-4-yl)propoxy]benzoic acid
CID 63075111
6-amino-7-(3-morpholin-4-ylpropoxy)-3H-quinazolin-4-one
CID 154256825
2-(6-morpholin-4-ylhexoxy)phenol
CID 10149383
2-(8-morpholin-4-yloctoxy)phenol
CID 10193177
2-(4-morpholin-4-ylbutoxy)phenol
CID 10214621
7-methoxy-6-(3-morpholin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride
CID 174738355
3-fluoro-4-(2-morpholin-4-ylethoxy)benzoic acid
CID 107689816
methyl 4-methoxy-3-(3-morpholin-4-ylpropoxy)benzoate
CID 22466648
4-[3-(4-tert-butyl-2-methylphenoxy)propyl]morpholine
CID 2582852
2-[4-(3-morpholin-4-ylpropoxy)phenyl]acetic acid
CID 22241707
4-[6-(2-methylphenoxy)hexyl]morpholine
CID 5114307
2-(3-morpholin-4-ylpropoxy)-6-nitrobenzoic acid
CID 175238425

Frequently Asked Questions

What is the IUPAC name of 7-(3-morpholin-4-ylpropoxy)-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 7-(3-morpholin-4-ylpropoxy)-3H-benzimidazole-5-carboxylic acid (CID 157021072) is 7-(3-morpholin-4-ylpropoxy)-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 7-(3-morpholin-4-ylpropoxy)-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 7-(3-morpholin-4-ylpropoxy)-3H-benzimidazole-5-carboxylic acid is O=C(O)c1cc(OCCCN2CCOCC2)c2nc[nH]c2c1.
What is the InChIKey of 7-(3-morpholin-4-ylpropoxy)-3H-benzimidazole-5-carboxylic acid?
The InChIKey is JBEITWREZVRLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4/c19-15(20)11-8-12-14(17-10-16-12)13(9-11)22-5-1-2-18-3-6-21-7-4-18/h8-10H,1-7H2,(H,16,17)(H,19,20).
What are the key properties of 7-(3-morpholin-4-ylpropoxy)-3H-benzimidazole-5-carboxylic acid?
7-(3-morpholin-4-ylpropoxy)-3H-benzimidazole-5-carboxylic acid has a molecular weight of 305.33 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-morpholin-4-ylpropoxy)-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 157021072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).