1-butoxy-3-(2-methylbenzimidazol-1-yl)propan-2-ol;oxalic acid

C17H24N2O6 — CID 653128

IUPAC1-butoxy-3-(2-methylbenzimidazol-1-yl)propan-2-ol;oxalic acid
SMILESCCCCOCC(O)Cn1c(C)nc2ccccc21.O=C(O)C(=O)O
InChIInChI=1S/C15H22N2O2.C2H2O4/c1-3-4-9-19-11-13(18)10-17-12(2)16-14-7-5-6-8-15(14)17;3-1(4)2(5)6/h5-8,13,18H,3-4,9-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyFBZLPCUQDBUBMF-UHFFFAOYSA-N
MW352.39 g/mol
LogP1.68
Rot. Bonds7

About 1-butoxy-3-(2-methylbenzimidazol-1-yl)propan-2-ol;oxalic acid

1-butoxy-3-(2-methylbenzimidazol-1-yl)propan-2-ol;oxalic acid (PubChem CID 653128) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is 1-butoxy-3-(2-methylbenzimidazol-1-yl)propan-2-ol;oxalic acid.

Molecular Properties

Compound Name1-butoxy-3-(2-methylbenzimidazol-1-yl)propan-2-ol;oxalic acid
PubChem CID653128
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Name1-butoxy-3-(2-methylbenzimidazol-1-yl)propan-2-ol;oxalic acid
SMILESCCCCOCC(O)Cn1c(C)nc2ccccc21.O=C(O)C(=O)O
InChIInChI=1S/C15H22N2O2.C2H2O4/c1-3-4-9-19-11-13(18)10-17-12(2)16-14-7-5-6-8-15(14)17;3-1(4)2(5)6/h5-8,13,18H,3-4,9-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyFBZLPCUQDBUBMF-UHFFFAOYSA-N
XLogP1.68
TPSA121.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 5282485
Ethanol, 1-(1-methyl-2-benzimidazolyl)-
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CID 344177
2-(2-Methyl-1H-benzimidazol-1-yl)ethan-1-ol
CID 761926
11-Oxa-1,8-diazatricyclo[7.5.0.0,2,7]tetradeca-2,4,6,8-tetraen-13-ol
CID 3144348
1H-Benzimidazole-1-acetic acid, 2-methyl-, ethyl ester
CID 761836
Ethyl 1H-benzimidazole-1-acetate
CID 171417
3-(2-Methyl-benzoimidazol-1-YL)-propionic acid hydrochloride
CID 9549352
3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanoic acid
CID 937052
2-{1-methyl-4-[(1-methyl-1H-benzimidazol-2-yl)methyl]piperazin-2-yl}ethanol
CID 23723742
1-(1-Benzimidazolyl)-3-(1-cyclohex-3-enylmethoxy)-2-propanol
CID 645134
3-(3-Cyclohexyloxy-2-hydroxy-propyl)-1,2-dimethyl-3H-benzoimidazol-1-ium
CID 2885588

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-(2-methylbenzimidazol-1-yl)propan-2-ol;oxalic acid?
The IUPAC name of 1-butoxy-3-(2-methylbenzimidazol-1-yl)propan-2-ol;oxalic acid (CID 653128) is 1-butoxy-3-(2-methylbenzimidazol-1-yl)propan-2-ol;oxalic acid.
What is the SMILES notation for 1-butoxy-3-(2-methylbenzimidazol-1-yl)propan-2-ol;oxalic acid?
The canonical SMILES for 1-butoxy-3-(2-methylbenzimidazol-1-yl)propan-2-ol;oxalic acid is CCCCOCC(O)Cn1c(C)nc2ccccc21.O=C(O)C(=O)O.
What is the InChIKey of 1-butoxy-3-(2-methylbenzimidazol-1-yl)propan-2-ol;oxalic acid?
The InChIKey is FBZLPCUQDBUBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2.C2H2O4/c1-3-4-9-19-11-13(18)10-17-12(2)16-14-7-5-6-8-15(14)17;3-1(4)2(5)6/h5-8,13,18H,3-4,9-11H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-butoxy-3-(2-methylbenzimidazol-1-yl)propan-2-ol;oxalic acid?
1-butoxy-3-(2-methylbenzimidazol-1-yl)propan-2-ol;oxalic acid has a molecular weight of 352.39 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-(2-methylbenzimidazol-1-yl)propan-2-ol;oxalic acid is sourced from PubChem (CID 653128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).