3-methoxypropyl 3H-benzimidazole-5-carboxylate

C12H14N2O3 — CID 126834067

IUPAC3-methoxypropyl 3H-benzimidazole-5-carboxylate
SMILESCOCCCOC(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C12H14N2O3/c1-16-5-2-6-17-12(15)9-3-4-10-11(7-9)14-8-13-10/h3-4,7-8H,2,5-6H2,1H3,(H,13,14)
InChIKeyIDXZNQDKUMHYHB-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.76
Rot. Bonds5

About 3-methoxypropyl 3H-benzimidazole-5-carboxylate

3-methoxypropyl 3H-benzimidazole-5-carboxylate (PubChem CID 126834067) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-methoxypropyl 3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name3-methoxypropyl 3H-benzimidazole-5-carboxylate
PubChem CID126834067
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name3-methoxypropyl 3H-benzimidazole-5-carboxylate
SMILESCOCCCOC(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C12H14N2O3/c1-16-5-2-6-17-12(15)9-3-4-10-11(7-9)14-8-13-10/h3-4,7-8H,2,5-6H2,1H3,(H,13,14)
InChIKeyIDXZNQDKUMHYHB-UHFFFAOYSA-N
XLogP1.76
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octyl 3H-benzimidazole-5-carboxylate
CID 149159122
N-(2-methoxyethoxy)-3H-benzimidazole-5-carboxamide
CID 79679920
N,N-bis(2-methoxyethyl)-3H-benzimidazole-5-carboxamide
CID 43397885
phosphonooxymethyl 3H-benzimidazole-5-carboxylate
CID 176653374
N-cyclopropyl-N-(2-methoxyethyl)-3H-benzimidazole-5-carboxamide
CID 54876843
3-methoxypropyl 4-formyl-3-(3-methoxypropoxy)benzoate
CID 59223849
bis(3H-benzimidazol-5-yl)methanone
CID 71332789
methyl (2S)-2-amino-3-(3H-benzimidazole-5-carbonylamino)propanoate
CID 170637258
(3-oxo-3-phenothiazin-10-ylpropyl) 3H-benzimidazole-5-carboxylate
CID 23999443
[2-(4-methylanilino)-2-oxoethyl] 3H-benzimidazole-5-carboxylate
CID 23773440
2-(3H-benzimidazole-5-carbonylamino)oxyacetic acid
CID 63913822
N-(2-methylpropoxy)-3H-benzimidazole-5-carboxamide
CID 113304625

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl 3H-benzimidazole-5-carboxylate?
The IUPAC name of 3-methoxypropyl 3H-benzimidazole-5-carboxylate (CID 126834067) is 3-methoxypropyl 3H-benzimidazole-5-carboxylate.
What is the SMILES notation for 3-methoxypropyl 3H-benzimidazole-5-carboxylate?
The canonical SMILES for 3-methoxypropyl 3H-benzimidazole-5-carboxylate is COCCCOC(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of 3-methoxypropyl 3H-benzimidazole-5-carboxylate?
The InChIKey is IDXZNQDKUMHYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-16-5-2-6-17-12(15)9-3-4-10-11(7-9)14-8-13-10/h3-4,7-8H,2,5-6H2,1H3,(H,13,14).
What are the key properties of 3-methoxypropyl 3H-benzimidazole-5-carboxylate?
3-methoxypropyl 3H-benzimidazole-5-carboxylate has a molecular weight of 234.25 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl 3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 126834067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).