(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[2-(3-nitrophenyl)imidazol-1-yl]propan-2-ol

C18H24N4O4 — CID 98727860

IUPAC(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[2-(3-nitrophenyl)imidazol-1-yl]propan-2-ol
SMILESC[C@@H]1CN(C[C@@H](O)Cn2ccnc2-c2cccc([N+](=O)[O-])c2)C[C@@H](C)O1
InChIInChI=1S/C18H24N4O4/c1-13-9-20(10-14(2)26-13)11-17(23)12-21-7-6-19-18(21)15-4-3-5-16(8-15)22(24)25/h3-8,13-14,17,23H,9-12H2,1-2H3/t13-,14-,17-/m1/s1
InChIKeySXUSGEADOUPGAU-CKEIUWERSA-N
MW360.41 g/mol
LogP1.93
Rot. Bonds6

About (2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[2-(3-nitrophenyl)imidazol-1-yl]propan-2-ol

(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[2-(3-nitrophenyl)imidazol-1-yl]propan-2-ol (PubChem CID 98727860) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is (2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[2-(3-nitrophenyl)imidazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[2-(3-nitrophenyl)imidazol-1-yl]propan-2-ol
PubChem CID98727860
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[2-(3-nitrophenyl)imidazol-1-yl]propan-2-ol
SMILESC[C@@H]1CN(C[C@@H](O)Cn2ccnc2-c2cccc([N+](=O)[O-])c2)C[C@@H](C)O1
InChIInChI=1S/C18H24N4O4/c1-13-9-20(10-14(2)26-13)11-17(23)12-21-7-6-19-18(21)15-4-3-5-16(8-15)22(24)25/h3-8,13-14,17,23H,9-12H2,1-2H3/t13-,14-,17-/m1/s1
InChIKeySXUSGEADOUPGAU-CKEIUWERSA-N
XLogP1.93
TPSA93.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.93
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

(1R)-1-(2,5-difluorophenyl)-2-[2-(3-nitrophenyl)imidazol-1-yl]ethanol
CID 94333678
3-[2-(3-nitrophenyl)imidazol-1-yl]propan-1-amine
CID 82559262
1-(4-methylpiperidin-1-yl)-3-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 71991584
2-(2-methylimidazol-1-yl)-1-(3-nitrophenyl)ethanol
CID 75432602
(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(2-nitrophenoxy)propan-2-ol
CID 92945969
2,6-dimethyl-4-[3-(3-nitrophenoxy)propyl]morpholine
CID 2995034
3-[2-(3-chlorophenyl)imidazol-1-yl]propane-1,2-diol
CID 82560593
1,3-bis(2,6-dimethylmorpholin-4-yl)propan-2-ol
CID 70522448
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 25315739
(2R)-1-(5,6-difluorobenzimidazol-1-yl)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 95097021
(2R,6S)-2,6-dimethyl-4-[2-[2-(3-nitrophenoxy)ethoxy]ethyl]morpholine
CID 7379909
(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 7428342

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[2-(3-nitrophenyl)imidazol-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[2-(3-nitrophenyl)imidazol-1-yl]propan-2-ol (CID 98727860) is (2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[2-(3-nitrophenyl)imidazol-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[2-(3-nitrophenyl)imidazol-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[2-(3-nitrophenyl)imidazol-1-yl]propan-2-ol is C[C@@H]1CN(C[C@@H](O)Cn2ccnc2-c2cccc([N+](=O)[O-])c2)C[C@@H](C)O1.
What is the InChIKey of (2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[2-(3-nitrophenyl)imidazol-1-yl]propan-2-ol?
The InChIKey is SXUSGEADOUPGAU-CKEIUWERSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-13-9-20(10-14(2)26-13)11-17(23)12-21-7-6-19-18(21)15-4-3-5-16(8-15)22(24)25/h3-8,13-14,17,23H,9-12H2,1-2H3/t13-,14-,17-/m1/s1.
What are the key properties of (2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[2-(3-nitrophenyl)imidazol-1-yl]propan-2-ol?
(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[2-(3-nitrophenyl)imidazol-1-yl]propan-2-ol has a molecular weight of 360.41 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[2-(3-nitrophenyl)imidazol-1-yl]propan-2-ol is sourced from PubChem (CID 98727860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).