1-[2,4-dimethyl-5-[(2S,6S)-2-methyl-6-phenylmorpholine-4-carbonyl]-1H-pyrrol-3-yl]ethanone

C20H24N2O3 — CID 94812298

IUPAC1-[2,4-dimethyl-5-[(2S,6S)-2-methyl-6-phenylmorpholine-4-carbonyl]-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)N2C[C@H](C)O[C@@H](c3ccccc3)C2)c1C
InChIInChI=1S/C20H24N2O3/c1-12-10-22(11-17(25-12)16-8-6-5-7-9-16)20(24)19-13(2)18(15(4)23)14(3)21-19/h5-9,12,17,21H,10-11H2,1-4H3/t12-,17+/m0/s1
InChIKeyIKUBQICRDLHNAJ-YVEFUNNKSA-N
MW340.42 g/mol
LogP3.44
Rot. Bonds3

About 1-[2,4-dimethyl-5-[(2S,6S)-2-methyl-6-phenylmorpholine-4-carbonyl]-1H-pyrrol-3-yl]ethanone

1-[2,4-dimethyl-5-[(2S,6S)-2-methyl-6-phenylmorpholine-4-carbonyl]-1H-pyrrol-3-yl]ethanone (PubChem CID 94812298) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 1-[2,4-dimethyl-5-[(2S,6S)-2-methyl-6-phenylmorpholine-4-carbonyl]-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2,4-dimethyl-5-[(2S,6S)-2-methyl-6-phenylmorpholine-4-carbonyl]-1H-pyrrol-3-yl]ethanone
PubChem CID94812298
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name1-[2,4-dimethyl-5-[(2S,6S)-2-methyl-6-phenylmorpholine-4-carbonyl]-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)N2C[C@H](C)O[C@@H](c3ccccc3)C2)c1C
InChIInChI=1S/C20H24N2O3/c1-12-10-22(11-17(25-12)16-8-6-5-7-9-16)20(24)19-13(2)18(15(4)23)14(3)21-19/h5-9,12,17,21H,10-11H2,1-4H3/t12-,17+/m0/s1
InChIKeyIKUBQICRDLHNAJ-YVEFUNNKSA-N
XLogP3.44
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dimethyl-5-[(2S,6S)-2-methyl-6-phenylmorpholine-4-carbonyl]-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[2,4-dimethyl-5-[(2S,6S)-2-methyl-6-phenylmorpholine-4-carbonyl]-1H-pyrrol-3-yl]ethanone (CID 94812298) is 1-[2,4-dimethyl-5-[(2S,6S)-2-methyl-6-phenylmorpholine-4-carbonyl]-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[2,4-dimethyl-5-[(2S,6S)-2-methyl-6-phenylmorpholine-4-carbonyl]-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[2,4-dimethyl-5-[(2S,6S)-2-methyl-6-phenylmorpholine-4-carbonyl]-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(C(=O)N2C[C@H](C)O[C@@H](c3ccccc3)C2)c1C.
What is the InChIKey of 1-[2,4-dimethyl-5-[(2S,6S)-2-methyl-6-phenylmorpholine-4-carbonyl]-1H-pyrrol-3-yl]ethanone?
The InChIKey is IKUBQICRDLHNAJ-YVEFUNNKSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-12-10-22(11-17(25-12)16-8-6-5-7-9-16)20(24)19-13(2)18(15(4)23)14(3)21-19/h5-9,12,17,21H,10-11H2,1-4H3/t12-,17+/m0/s1.
What are the key properties of 1-[2,4-dimethyl-5-[(2S,6S)-2-methyl-6-phenylmorpholine-4-carbonyl]-1H-pyrrol-3-yl]ethanone?
1-[2,4-dimethyl-5-[(2S,6S)-2-methyl-6-phenylmorpholine-4-carbonyl]-1H-pyrrol-3-yl]ethanone has a molecular weight of 340.42 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dimethyl-5-[(2S,6S)-2-methyl-6-phenylmorpholine-4-carbonyl]-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 94812298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).