1-[1-methyl-5-[[3-(4-methylphenoxy)azetidin-1-yl]methyl]pyrrol-3-yl]ethanone

C18H22N2O2 — CID 77087855

IUPAC1-[1-methyl-5-[[3-(4-methylphenoxy)azetidin-1-yl]methyl]pyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(CN2CC(Oc3ccc(C)cc3)C2)n(C)c1
InChIInChI=1S/C18H22N2O2/c1-13-4-6-17(7-5-13)22-18-11-20(12-18)10-16-8-15(14(2)21)9-19(16)3/h4-9,18H,10-12H2,1-3H3
InChIKeyYHDCAMQQCRXHRV-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.80
Rot. Bonds5

About 1-[1-methyl-5-[[3-(4-methylphenoxy)azetidin-1-yl]methyl]pyrrol-3-yl]ethanone

1-[1-methyl-5-[[3-(4-methylphenoxy)azetidin-1-yl]methyl]pyrrol-3-yl]ethanone (PubChem CID 77087855) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-[1-methyl-5-[[3-(4-methylphenoxy)azetidin-1-yl]methyl]pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-methyl-5-[[3-(4-methylphenoxy)azetidin-1-yl]methyl]pyrrol-3-yl]ethanone
PubChem CID77087855
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name1-[1-methyl-5-[[3-(4-methylphenoxy)azetidin-1-yl]methyl]pyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(CN2CC(Oc3ccc(C)cc3)C2)n(C)c1
InChIInChI=1S/C18H22N2O2/c1-13-4-6-17(7-5-13)22-18-11-20(12-18)10-16-8-15(14(2)21)9-19(16)3/h4-9,18H,10-12H2,1-3H3
InChIKeyYHDCAMQQCRXHRV-UHFFFAOYSA-N
XLogP2.80
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3R)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]piperidin-3-yl]benzoic acid
CID 97208045
1-[3-(4-methylphenoxy)azetidin-1-yl]prop-2-en-1-one
CID 170199428
1-[1-methyl-5-[[(3R)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]pyrrol-3-yl]ethanone
CID 99961813
(2S,4R)-2-methyl-4-(4-methylphenoxy)pyrrolidine-1,2-dicarboxylic acid
CID 175926771
N,N-dimethyl-2-[4-(4-methylphenoxy)piperidin-1-yl]acetamide
CID 167150972
4-[3-(4-fluorophenoxy)azetidin-1-yl]butan-1-ol
CID 161259641
[3-(4-fluoro-3-methylphenoxy)azetidin-1-yl]-(4-methylphenyl)methanone
CID 134794607
1-ethyl-3-(4-fluorophenoxy)azetidine
CID 89379644
3-[4-(4-methylphenoxy)piperidin-1-yl]propan-1-ol
CID 111423473
1-[3-(4-methylphenoxy)azetidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 118776593
1-[5-[[2-(6-methoxy-3-pyridinyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]-1-methylpyrrol-3-yl]ethanone
CID 91769357
[4-hydroxy-4-[[2-(4-methylphenyl)pyrazol-3-yl]methyl]piperidin-1-yl]-[4-(1-methylazetidin-3-yl)oxyphenyl]methanone
CID 174993288

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-5-[[3-(4-methylphenoxy)azetidin-1-yl]methyl]pyrrol-3-yl]ethanone?
The IUPAC name of 1-[1-methyl-5-[[3-(4-methylphenoxy)azetidin-1-yl]methyl]pyrrol-3-yl]ethanone (CID 77087855) is 1-[1-methyl-5-[[3-(4-methylphenoxy)azetidin-1-yl]methyl]pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1-methyl-5-[[3-(4-methylphenoxy)azetidin-1-yl]methyl]pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1-methyl-5-[[3-(4-methylphenoxy)azetidin-1-yl]methyl]pyrrol-3-yl]ethanone is CC(=O)c1cc(CN2CC(Oc3ccc(C)cc3)C2)n(C)c1.
What is the InChIKey of 1-[1-methyl-5-[[3-(4-methylphenoxy)azetidin-1-yl]methyl]pyrrol-3-yl]ethanone?
The InChIKey is YHDCAMQQCRXHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-13-4-6-17(7-5-13)22-18-11-20(12-18)10-16-8-15(14(2)21)9-19(16)3/h4-9,18H,10-12H2,1-3H3.
What are the key properties of 1-[1-methyl-5-[[3-(4-methylphenoxy)azetidin-1-yl]methyl]pyrrol-3-yl]ethanone?
1-[1-methyl-5-[[3-(4-methylphenoxy)azetidin-1-yl]methyl]pyrrol-3-yl]ethanone has a molecular weight of 298.39 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-5-[[3-(4-methylphenoxy)azetidin-1-yl]methyl]pyrrol-3-yl]ethanone is sourced from PubChem (CID 77087855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).