1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol;hydrochloride

C24H26ClN3O2 — CID 2947521

IUPAC1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol;hydrochloride
SMILESCl.[H]/N=c1/n(Cc2ccccc2)c2ccccc2n1CC(O)COc1ccc(C)cc1
InChIInChI=1S/C24H25N3O2.ClH/c1-18-11-13-21(14-12-18)29-17-20(28)16-27-23-10-6-5-9-22(23)26(24(27)25)15-19-7-3-2-4-8-19;/h2-14,20,25,28H,15-17H2,1H3;1H/b25-24-;
InChIKeyNGZWFCOEEBPBTF-BJFQDICYSA-N
MW423.94 g/mol
LogP4.14
Rot. Bonds7

About 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol;hydrochloride

1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol;hydrochloride (PubChem CID 2947521) has the molecular formula C24H26ClN3O2 and a molecular weight of 423.94 g/mol. Its IUPAC name is 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol;hydrochloride
PubChem CID2947521
Molecular FormulaC24H26ClN3O2
Molecular Weight423.94 g/mol
Exact Mass423.17
IUPAC Name1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol;hydrochloride
SMILESCl.[H]/N=c1/n(Cc2ccccc2)c2ccccc2n1CC(O)COc1ccc(C)cc1
InChIInChI=1S/C24H25N3O2.ClH/c1-18-11-13-21(14-12-18)29-17-20(28)16-27-23-10-6-5-9-22(23)26(24(27)25)15-19-7-3-2-4-8-19;/h2-14,20,25,28H,15-17H2,1H3;1H/b25-24-;
InChIKeyNGZWFCOEEBPBTF-BJFQDICYSA-N
XLogP4.14
TPSA63.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol;hydrochloride?
The IUPAC name of 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol;hydrochloride (CID 2947521) is 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol;hydrochloride?
The canonical SMILES for 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol;hydrochloride is Cl.[H]/N=c1/n(Cc2ccccc2)c2ccccc2n1CC(O)COc1ccc(C)cc1.
What is the InChIKey of 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol;hydrochloride?
The InChIKey is NGZWFCOEEBPBTF-BJFQDICYSA-N. The full InChI is InChI=1S/C24H25N3O2.ClH/c1-18-11-13-21(14-12-18)29-17-20(28)16-27-23-10-6-5-9-22(23)26(24(27)25)15-19-7-3-2-4-8-19;/h2-14,20,25,28H,15-17H2,1H3;1H/b25-24-;.
What are the key properties of 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol;hydrochloride?
1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol;hydrochloride has a molecular weight of 423.94 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 2947521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).