1-(1-phenylpropoxy)-3-(2-propan-2-ylbenzimidazol-1-yl)propan-2-ol;hydrochloride

C22H29ClN2O2 — CID 138960962

IUPAC1-(1-phenylpropoxy)-3-(2-propan-2-ylbenzimidazol-1-yl)propan-2-ol;hydrochloride
SMILESCCC(OCC(O)Cn1c(C(C)C)nc2ccccc21)c1ccccc1.Cl
InChIInChI=1S/C22H28N2O2.ClH/c1-4-21(17-10-6-5-7-11-17)26-15-18(25)14-24-20-13-9-8-12-19(20)23-22(24)16(2)3;/h5-13,16,18,21,25H,4,14-15H2,1-3H3;1H
InChIKeyOSKQLRIXGXNYJV-UHFFFAOYSA-N
MW388.94 g/mol
LogP5.11
Rot. Bonds8

About 1-(1-phenylpropoxy)-3-(2-propan-2-ylbenzimidazol-1-yl)propan-2-ol;hydrochloride

1-(1-phenylpropoxy)-3-(2-propan-2-ylbenzimidazol-1-yl)propan-2-ol;hydrochloride (PubChem CID 138960962) has the molecular formula C22H29ClN2O2 and a molecular weight of 388.94 g/mol. Its IUPAC name is 1-(1-phenylpropoxy)-3-(2-propan-2-ylbenzimidazol-1-yl)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(1-phenylpropoxy)-3-(2-propan-2-ylbenzimidazol-1-yl)propan-2-ol;hydrochloride
PubChem CID138960962
Molecular FormulaC22H29ClN2O2
Molecular Weight388.94 g/mol
Exact Mass388.19
IUPAC Name1-(1-phenylpropoxy)-3-(2-propan-2-ylbenzimidazol-1-yl)propan-2-ol;hydrochloride
SMILESCCC(OCC(O)Cn1c(C(C)C)nc2ccccc21)c1ccccc1.Cl
InChIInChI=1S/C22H28N2O2.ClH/c1-4-21(17-10-6-5-7-11-17)26-15-18(25)14-24-20-13-9-8-12-19(20)23-22(24)16(2)3;/h5-13,16,18,21,25H,4,14-15H2,1-3H3;1H
InChIKeyOSKQLRIXGXNYJV-UHFFFAOYSA-N
XLogP5.11
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.94
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylpropoxy)-3-(2-propan-2-ylbenzimidazol-1-yl)propan-2-ol;hydrochloride?
The IUPAC name of 1-(1-phenylpropoxy)-3-(2-propan-2-ylbenzimidazol-1-yl)propan-2-ol;hydrochloride (CID 138960962) is 1-(1-phenylpropoxy)-3-(2-propan-2-ylbenzimidazol-1-yl)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(1-phenylpropoxy)-3-(2-propan-2-ylbenzimidazol-1-yl)propan-2-ol;hydrochloride?
The canonical SMILES for 1-(1-phenylpropoxy)-3-(2-propan-2-ylbenzimidazol-1-yl)propan-2-ol;hydrochloride is CCC(OCC(O)Cn1c(C(C)C)nc2ccccc21)c1ccccc1.Cl.
What is the InChIKey of 1-(1-phenylpropoxy)-3-(2-propan-2-ylbenzimidazol-1-yl)propan-2-ol;hydrochloride?
The InChIKey is OSKQLRIXGXNYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2.ClH/c1-4-21(17-10-6-5-7-11-17)26-15-18(25)14-24-20-13-9-8-12-19(20)23-22(24)16(2)3;/h5-13,16,18,21,25H,4,14-15H2,1-3H3;1H.
What are the key properties of 1-(1-phenylpropoxy)-3-(2-propan-2-ylbenzimidazol-1-yl)propan-2-ol;hydrochloride?
1-(1-phenylpropoxy)-3-(2-propan-2-ylbenzimidazol-1-yl)propan-2-ol;hydrochloride has a molecular weight of 388.94 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylpropoxy)-3-(2-propan-2-ylbenzimidazol-1-yl)propan-2-ol;hydrochloride is sourced from PubChem (CID 138960962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).