(2S)-4-[(4-imidazol-1-yl-2-methylphenyl)methyl]-2,5,5-trimethylmorpholine

C18H25N3O — CID 164633851

IUPAC(2S)-4-[(4-imidazol-1-yl-2-methylphenyl)methyl]-2,5,5-trimethylmorpholine
SMILESCc1cc(-n2ccnc2)ccc1CN1C[C@H](C)OCC1(C)C
InChIInChI=1S/C18H25N3O/c1-14-9-17(20-8-7-19-13-20)6-5-16(14)11-21-10-15(2)22-12-18(21,3)4/h5-9,13,15H,10-12H2,1-4H3/t15-/m0/s1
InChIKeyVOGNVCAOLIYDRC-HNNXBMFYSA-N
MW299.42 g/mol
LogP3.18
Rot. Bonds3

About (2S)-4-[(4-imidazol-1-yl-2-methylphenyl)methyl]-2,5,5-trimethylmorpholine

(2S)-4-[(4-imidazol-1-yl-2-methylphenyl)methyl]-2,5,5-trimethylmorpholine (PubChem CID 164633851) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is (2S)-4-[(4-imidazol-1-yl-2-methylphenyl)methyl]-2,5,5-trimethylmorpholine.

Molecular Properties

Compound Name(2S)-4-[(4-imidazol-1-yl-2-methylphenyl)methyl]-2,5,5-trimethylmorpholine
PubChem CID164633851
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name(2S)-4-[(4-imidazol-1-yl-2-methylphenyl)methyl]-2,5,5-trimethylmorpholine
SMILESCc1cc(-n2ccnc2)ccc1CN1C[C@H](C)OCC1(C)C
InChIInChI=1S/C18H25N3O/c1-14-9-17(20-8-7-19-13-20)6-5-16(14)11-21-10-15(2)22-12-18(21,3)4/h5-9,13,15H,10-12H2,1-4H3/t15-/m0/s1
InChIKeyVOGNVCAOLIYDRC-HNNXBMFYSA-N
XLogP3.18
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3S)-1-[(4-imidazol-1-yl-2-methylphenyl)methyl]pyrrolidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 129351675
4-imidazol-1-yl-2-methylaniline
CID 14450260
2-[[1-[(4-imidazol-1-yl-2-methylphenyl)methyl]piperidin-4-yl]methyl]furan-3-carboxylic acid
CID 154865496
2-chloro-5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 176576564
4-imidazol-1-yl-2-methylbenzamide
CID 81276047
1-(3-fluoro-4-methylphenyl)imidazole
CID 18758587
1-[(4-imidazol-1-ylphenyl)methyl]-3,5-dimethylpiperazine
CID 63874840
(3S)-1-[(4-imidazol-1-ylphenyl)methyl]-3-methylpiperazine
CID 103885713
sodium 5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carboxylate
CID 177119028
N-[(4-fluoro-2-methylphenyl)methyl]-3-imidazol-1-ylaniline
CID 62134903
3-imidazol-1-yl-N-[(2-methylphenyl)methyl]aniline
CID 43678312
2-[4-(3,3-dimethylmorpholin-4-yl)-2-methylphenyl]ethanamine
CID 63786701

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(4-imidazol-1-yl-2-methylphenyl)methyl]-2,5,5-trimethylmorpholine?
The IUPAC name of (2S)-4-[(4-imidazol-1-yl-2-methylphenyl)methyl]-2,5,5-trimethylmorpholine (CID 164633851) is (2S)-4-[(4-imidazol-1-yl-2-methylphenyl)methyl]-2,5,5-trimethylmorpholine.
What is the SMILES notation for (2S)-4-[(4-imidazol-1-yl-2-methylphenyl)methyl]-2,5,5-trimethylmorpholine?
The canonical SMILES for (2S)-4-[(4-imidazol-1-yl-2-methylphenyl)methyl]-2,5,5-trimethylmorpholine is Cc1cc(-n2ccnc2)ccc1CN1C[C@H](C)OCC1(C)C.
What is the InChIKey of (2S)-4-[(4-imidazol-1-yl-2-methylphenyl)methyl]-2,5,5-trimethylmorpholine?
The InChIKey is VOGNVCAOLIYDRC-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N3O/c1-14-9-17(20-8-7-19-13-20)6-5-16(14)11-21-10-15(2)22-12-18(21,3)4/h5-9,13,15H,10-12H2,1-4H3/t15-/m0/s1.
What are the key properties of (2S)-4-[(4-imidazol-1-yl-2-methylphenyl)methyl]-2,5,5-trimethylmorpholine?
(2S)-4-[(4-imidazol-1-yl-2-methylphenyl)methyl]-2,5,5-trimethylmorpholine has a molecular weight of 299.42 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(4-imidazol-1-yl-2-methylphenyl)methyl]-2,5,5-trimethylmorpholine is sourced from PubChem (CID 164633851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).