1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride

C21H24ClN3O5 — CID 138960583

IUPAC1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(OCC(O)Cn2c(C3CCOCC3)nc3ccccc32)cc1
InChIInChI=1S/C21H23N3O5.ClH/c25-17(14-29-18-7-5-16(6-8-18)24(26)27)13-23-20-4-2-1-3-19(20)22-21(23)15-9-11-28-12-10-15;/h1-8,15,17,25H,9-14H2;1H
InChIKeyWTOLUPVCPWTOPB-UHFFFAOYSA-N
MW433.89 g/mol
LogP3.70
Rot. Bonds7

About 1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride

1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride (PubChem CID 138960583) has the molecular formula C21H24ClN3O5 and a molecular weight of 433.89 g/mol. Its IUPAC name is 1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride
PubChem CID138960583
Molecular FormulaC21H24ClN3O5
Molecular Weight433.89 g/mol
Exact Mass433.14
IUPAC Name1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(OCC(O)Cn2c(C3CCOCC3)nc3ccccc32)cc1
InChIInChI=1S/C21H23N3O5.ClH/c25-17(14-29-18-7-5-16(6-8-18)24(26)27)13-23-20-4-2-1-3-19(20)22-21(23)15-9-11-28-12-10-15;/h1-8,15,17,25H,9-14H2;1H
InChIKeyWTOLUPVCPWTOPB-UHFFFAOYSA-N
XLogP3.70
TPSA99.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.89
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol
CID 138960584
1-(2-cyclohexylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol
CID 138960197
1-naphthalen-2-yloxy-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol
CID 138960604
1-(2-fluorophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 138960561
1-(2-bromophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol
CID 138960554
1-[4-[3-(2-cyclopentylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride
CID 138960285
1-[2-(oxan-4-yl)benzimidazol-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride
CID 138960595
1-[4-[3-(2-cyclohexylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride
CID 138960186
1-(2-benzylsulfanylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol
CID 23800426
1-(2-cyclobutylbenzimidazol-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol;hydrochloride
CID 138961177
(2R)-1-(2-cyclopropylbenzimidazol-1-yl)-3-(3,4-dimethylphenoxy)propan-2-ol
CID 27407765
1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 156620754

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride?
The IUPAC name of 1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride (CID 138960583) is 1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride?
The canonical SMILES for 1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride is Cl.O=[N+]([O-])c1ccc(OCC(O)Cn2c(C3CCOCC3)nc3ccccc32)cc1.
What is the InChIKey of 1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride?
The InChIKey is WTOLUPVCPWTOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5.ClH/c25-17(14-29-18-7-5-16(6-8-18)24(26)27)13-23-20-4-2-1-3-19(20)22-21(23)15-9-11-28-12-10-15;/h1-8,15,17,25H,9-14H2;1H.
What are the key properties of 1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride?
1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride has a molecular weight of 433.89 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride is sourced from PubChem (CID 138960583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).