1,1-diethoxy-3-(1-methylbenzimidazol-2-yl)propan-2-ol

C15H22N2O3 — CID 79753376

IUPAC1,1-diethoxy-3-(1-methylbenzimidazol-2-yl)propan-2-ol
SMILESCCOC(OCC)C(O)Cc1nc2ccccc2n1C
InChIInChI=1S/C15H22N2O3/c1-4-19-15(20-5-2)13(18)10-14-16-11-8-6-7-9-12(11)17(14)3/h6-9,13,15,18H,4-5,10H2,1-3H3
InChIKeyHCPCWMOXTJFQPM-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.88
Rot. Bonds7

About 1,1-diethoxy-3-(1-methylbenzimidazol-2-yl)propan-2-ol

1,1-diethoxy-3-(1-methylbenzimidazol-2-yl)propan-2-ol (PubChem CID 79753376) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1,1-diethoxy-3-(1-methylbenzimidazol-2-yl)propan-2-ol.

Molecular Properties

Compound Name1,1-diethoxy-3-(1-methylbenzimidazol-2-yl)propan-2-ol
PubChem CID79753376
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name1,1-diethoxy-3-(1-methylbenzimidazol-2-yl)propan-2-ol
SMILESCCOC(OCC)C(O)Cc1nc2ccccc2n1C
InChIInChI=1S/C15H22N2O3/c1-4-19-15(20-5-2)13(18)10-14-16-11-8-6-7-9-12(11)17(14)3/h6-9,13,15,18H,4-5,10H2,1-3H3
InChIKeyHCPCWMOXTJFQPM-UHFFFAOYSA-N
XLogP1.88
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,1-diethoxy-3-(1-ethylbenzimidazol-2-yl)propan-2-ol
CID 79756098
1-(1-methylbenzimidazol-2-yl)pentane-2,3-diol
CID 103454668
3-methyl-1-(1-methylbenzimidazol-2-yl)butan-2-ol
CID 79753505
1-ethoxy-3-(1-methylbenzimidazol-2-yl)propan-2-ol
CID 79753545
3-ethoxy-1-(1-methylbenzimidazol-2-yl)butan-2-amine
CID 79751231
1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropan-2-ol
CID 79754354
1-(1-methylbenzimidazol-2-yl)-3-propoxypropan-2-ol
CID 79753857
(1R)-1-(4-ethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)ethanol
CID 763733
3-ethoxy-N-ethyl-1-(1-methylbenzimidazol-2-yl)pentan-2-amine
CID 116717051
3-ethoxy-N,4-dimethyl-1-(1-methylbenzimidazol-2-yl)pentan-2-amine
CID 116721301
1-(1-methylbenzimidazol-2-yl)-3-phenylpropan-2-ol
CID 79753827
1-(1-methylbenzimidazol-2-yl)-3-phenoxypropan-2-ol
CID 79755905

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-3-(1-methylbenzimidazol-2-yl)propan-2-ol?
The IUPAC name of 1,1-diethoxy-3-(1-methylbenzimidazol-2-yl)propan-2-ol (CID 79753376) is 1,1-diethoxy-3-(1-methylbenzimidazol-2-yl)propan-2-ol.
What is the SMILES notation for 1,1-diethoxy-3-(1-methylbenzimidazol-2-yl)propan-2-ol?
The canonical SMILES for 1,1-diethoxy-3-(1-methylbenzimidazol-2-yl)propan-2-ol is CCOC(OCC)C(O)Cc1nc2ccccc2n1C.
What is the InChIKey of 1,1-diethoxy-3-(1-methylbenzimidazol-2-yl)propan-2-ol?
The InChIKey is HCPCWMOXTJFQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-19-15(20-5-2)13(18)10-14-16-11-8-6-7-9-12(11)17(14)3/h6-9,13,15,18H,4-5,10H2,1-3H3.
What are the key properties of 1,1-diethoxy-3-(1-methylbenzimidazol-2-yl)propan-2-ol?
1,1-diethoxy-3-(1-methylbenzimidazol-2-yl)propan-2-ol has a molecular weight of 278.35 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-3-(1-methylbenzimidazol-2-yl)propan-2-ol is sourced from PubChem (CID 79753376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).