1-[2-(3-hydroxypropyl)benzimidazol-1-yl]-3-(3-nitrophenoxy)propan-2-ol

C19H21N3O5 — CID 60585153

IUPAC1-[2-(3-hydroxypropyl)benzimidazol-1-yl]-3-(3-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1cccc(OCC(O)Cn2c(CCCO)nc3ccccc32)c1
InChIInChI=1S/C19H21N3O5/c23-10-4-9-19-20-17-7-1-2-8-18(17)21(19)12-15(24)13-27-16-6-3-5-14(11-16)22(25)26/h1-3,5-8,11,15,23-24H,4,9-10,12-13H2
InChIKeyDEUFHBPRPPIKPJ-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.31
Rot. Bonds9

About 1-[2-(3-hydroxypropyl)benzimidazol-1-yl]-3-(3-nitrophenoxy)propan-2-ol

1-[2-(3-hydroxypropyl)benzimidazol-1-yl]-3-(3-nitrophenoxy)propan-2-ol (PubChem CID 60585153) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is 1-[2-(3-hydroxypropyl)benzimidazol-1-yl]-3-(3-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[2-(3-hydroxypropyl)benzimidazol-1-yl]-3-(3-nitrophenoxy)propan-2-ol
PubChem CID60585153
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name1-[2-(3-hydroxypropyl)benzimidazol-1-yl]-3-(3-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1cccc(OCC(O)Cn2c(CCCO)nc3ccccc32)c1
InChIInChI=1S/C19H21N3O5/c23-10-4-9-19-20-17-7-1-2-8-18(17)21(19)12-15(24)13-27-16-6-3-5-14(11-16)22(25)26/h1-3,5-8,11,15,23-24H,4,9-10,12-13H2
InChIKeyDEUFHBPRPPIKPJ-UHFFFAOYSA-N
XLogP2.31
TPSA110.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.31
H-Bond Donors ≤ 52
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-(3,5-dimethylphenoxy)-3-[2-(3-hydroxypropyl)benzimidazol-1-yl]propan-2-ol
CID 47557039
1-[2-[(1,1-dioxothiolan-3-yl)methyl]benzimidazol-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 42942582
N-[(4-chlorophenyl)methyl]-2-[1-[2-hydroxy-3-(3-nitrophenoxy)propyl]benzimidazol-2-yl]acetamide
CID 46698014
1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 156620754
1-(4-nitrophenoxy)-3-[2-[(2,4,6-trimethylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol
CID 156620722
1-(3,5-dimethylphenoxy)-3-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]propan-2-ol
CID 46270267
1-[2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 156620652
(2S)-1-(3-nitrophenoxy)-3-pyrazol-1-ylpropan-2-ol
CID 97327143
N-[2-[1-[2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 85452280
(2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 9103497
4-[(2R)-2-hydroxy-3-(2-propylbenzimidazol-1-yl)propoxy]benzoate
CID 7029928
1-(2-benzylsulfanylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol
CID 23800426

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-hydroxypropyl)benzimidazol-1-yl]-3-(3-nitrophenoxy)propan-2-ol?
The IUPAC name of 1-[2-(3-hydroxypropyl)benzimidazol-1-yl]-3-(3-nitrophenoxy)propan-2-ol (CID 60585153) is 1-[2-(3-hydroxypropyl)benzimidazol-1-yl]-3-(3-nitrophenoxy)propan-2-ol.
What is the SMILES notation for 1-[2-(3-hydroxypropyl)benzimidazol-1-yl]-3-(3-nitrophenoxy)propan-2-ol?
The canonical SMILES for 1-[2-(3-hydroxypropyl)benzimidazol-1-yl]-3-(3-nitrophenoxy)propan-2-ol is O=[N+]([O-])c1cccc(OCC(O)Cn2c(CCCO)nc3ccccc32)c1.
What is the InChIKey of 1-[2-(3-hydroxypropyl)benzimidazol-1-yl]-3-(3-nitrophenoxy)propan-2-ol?
The InChIKey is DEUFHBPRPPIKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c23-10-4-9-19-20-17-7-1-2-8-18(17)21(19)12-15(24)13-27-16-6-3-5-14(11-16)22(25)26/h1-3,5-8,11,15,23-24H,4,9-10,12-13H2.
What are the key properties of 1-[2-(3-hydroxypropyl)benzimidazol-1-yl]-3-(3-nitrophenoxy)propan-2-ol?
1-[2-(3-hydroxypropyl)benzimidazol-1-yl]-3-(3-nitrophenoxy)propan-2-ol has a molecular weight of 371.39 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-hydroxypropyl)benzimidazol-1-yl]-3-(3-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 60585153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).