1-(2-cyclohexylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol

C22H25N3O4 — CID 138960197

IUPAC1-(2-cyclohexylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1ccc(OCC(O)Cn2c(C3CCCCC3)nc3ccccc32)cc1
InChIInChI=1S/C22H25N3O4/c26-18(15-29-19-12-10-17(11-13-19)25(27)28)14-24-21-9-5-4-8-20(21)23-22(24)16-6-2-1-3-7-16/h4-5,8-13,16,18,26H,1-3,6-7,14-15H2
InChIKeyCDNKABNUDPXCAB-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.43
Rot. Bonds7

About 1-(2-cyclohexylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol

1-(2-cyclohexylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol (PubChem CID 138960197) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-(2-cyclohexylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(2-cyclohexylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol
PubChem CID138960197
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name1-(2-cyclohexylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1ccc(OCC(O)Cn2c(C3CCCCC3)nc3ccccc32)cc1
InChIInChI=1S/C22H25N3O4/c26-18(15-29-19-12-10-17(11-13-19)25(27)28)14-24-21-9-5-4-8-20(21)23-22(24)16-6-2-1-3-7-16/h4-5,8-13,16,18,26H,1-3,6-7,14-15H2
InChIKeyCDNKABNUDPXCAB-UHFFFAOYSA-N
XLogP4.43
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 138960583
1-[4-[3-(2-cyclohexylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride
CID 138960186
1-[4-[3-(2-cyclopentylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one;hydrochloride
CID 138960285
(2S)-1-(2-cyclohexylbenzimidazol-1-yl)-3-(3,4-dimethylphenoxy)propan-2-ol
CID 96571491
1-(2-cyclohexylbenzimidazol-1-yl)-3-(3,4-dimethylphenoxy)propan-2-ol
CID 71296329
1-(2-cyclohexylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-ol;hydrochloride
CID 138960136
1-(2-cyclobutylbenzimidazol-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol;hydrochloride
CID 138961177
1-(2-benzylsulfanylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol
CID 23800426
(2S)-1-(2-cyclohexylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 92501278
(2R)-1-(2-cyclopropylbenzimidazol-1-yl)-3-(3,4-dimethylphenoxy)propan-2-ol
CID 27407765
1-(2-cyclobutylbenzimidazol-1-yl)-3-(3-methoxyphenoxy)propan-2-ol;hydrochloride
CID 138961191

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol?
The IUPAC name of 1-(2-cyclohexylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol (CID 138960197) is 1-(2-cyclohexylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol.
What is the SMILES notation for 1-(2-cyclohexylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol?
The canonical SMILES for 1-(2-cyclohexylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol is O=[N+]([O-])c1ccc(OCC(O)Cn2c(C3CCCCC3)nc3ccccc32)cc1.
What is the InChIKey of 1-(2-cyclohexylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol?
The InChIKey is CDNKABNUDPXCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c26-18(15-29-19-12-10-17(11-13-19)25(27)28)14-24-21-9-5-4-8-20(21)23-22(24)16-6-2-1-3-7-16/h4-5,8-13,16,18,26H,1-3,6-7,14-15H2.
What are the key properties of 1-(2-cyclohexylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol?
1-(2-cyclohexylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol has a molecular weight of 395.46 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylbenzimidazol-1-yl)-3-(4-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 138960197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).