[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone

C21H28N2O2 — CID 7202269

IUPAC[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
SMILESCc1cccc(Cn2c(C)cc(C)c2C(=O)N2C[C@@H](C)O[C@@H](C)C2)c1
InChIInChI=1S/C21H28N2O2/c1-14-7-6-8-19(9-14)13-23-16(3)10-15(2)20(23)21(24)22-11-17(4)25-18(5)12-22/h6-10,17-18H,11-13H2,1-5H3/t17-,18+
InChIKeyDJLGPFFKLUBBHY-HDICACEKSA-N
MW340.47 g/mol
LogP3.71
Rot. Bonds3

About [3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone

[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone (PubChem CID 7202269) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is [3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
PubChem CID7202269
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
SMILESCc1cccc(Cn2c(C)cc(C)c2C(=O)N2C[C@@H](C)O[C@@H](C)C2)c1
InChIInChI=1S/C21H28N2O2/c1-14-7-6-8-19(9-14)13-23-16(3)10-15(2)20(23)21(24)22-11-17(4)25-18(5)12-22/h6-10,17-18H,11-13H2,1-5H3/t17-,18+
InChIKeyDJLGPFFKLUBBHY-HDICACEKSA-N
XLogP3.71
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrrol-2-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 42792396
[3,5-dimethyl-1-[(3-methylphenyl)methyl]-4-morpholin-4-ylpyrrol-2-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 7206005
2,6-dimethyl-N-[(3-methylphenyl)methyl]morpholine-4-carboxamide
CID 108898086
(4-benzyl-2-methylfuro[3,2-b]pyrrol-5-yl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 42791174
1-(2,6-dimethylmorpholin-4-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 102603383
3,5-dimethyl-1-[(3-methylphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrole-2-carboxamide
CID 5183141
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 35763250
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 35763249
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 9248909
3,5-dimethyl-1-[(3-methylphenyl)methyl]-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]pyrrole-2-carboxamide
CID 7202274
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-(2-fluoro-3-methylphenyl)methanone
CID 103933005
(2-bromo-5-methylphenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 103932969

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The IUPAC name of [3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone (CID 7202269) is [3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone.
What is the SMILES notation for [3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The canonical SMILES for [3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone is Cc1cccc(Cn2c(C)cc(C)c2C(=O)N2C[C@@H](C)O[C@@H](C)C2)c1.
What is the InChIKey of [3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The InChIKey is DJLGPFFKLUBBHY-HDICACEKSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-14-7-6-8-19(9-14)13-23-16(3)10-15(2)20(23)21(24)22-11-17(4)25-18(5)12-22/h6-10,17-18H,11-13H2,1-5H3/t17-,18+.
What are the key properties of [3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone?
[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone has a molecular weight of 340.47 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 7202269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).