1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone

C18H28N2O2 — CID 111113853

IUPAC1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
SMILESC=CCn1c(C)cc(C(=O)CN2CCC(C(C)O)CC2)c1C
InChIInChI=1S/C18H28N2O2/c1-5-8-20-13(2)11-17(14(20)3)18(22)12-19-9-6-16(7-10-19)15(4)21/h5,11,15-16,21H,1,6-10,12H2,2-4H3
InChIKeyWDFDPIMHSWCPKG-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.57
Rot. Bonds6

About 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone

1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone (PubChem CID 111113853) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
PubChem CID111113853
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
SMILESC=CCn1c(C)cc(C(=O)CN2CCC(C(C)O)CC2)c1C
InChIInChI=1S/C18H28N2O2/c1-5-8-20-13(2)11-17(14(20)3)18(22)12-19-9-6-16(7-10-19)15(4)21/h5,11,15-16,21H,1,6-10,12H2,2-4H3
InChIKeyWDFDPIMHSWCPKG-UHFFFAOYSA-N
XLogP2.57
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 7652333
1-(2,4-dimethylphenyl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 106836618
1-(2,5-dimethylphenyl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 106836556
(3aR,7aS)-2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7952127
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
CID 8559210
(1-ethyl-2,5-dimethylpyrrol-3-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111434119
2-(4,4-dimethylpiperidin-1-yl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 62923985
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[2-hydroxyethyl(methyl)amino]ethanone
CID 110878025
2-[butyl(methyl)amino]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
CID 78793784
(1-ethyl-2,5-dimethylpyrrol-3-yl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023367
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 55944215
1-(4-ethylphenyl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 106836545

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone (CID 111113853) is 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone is C=CCn1c(C)cc(C(=O)CN2CCC(C(C)O)CC2)c1C.
What is the InChIKey of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone?
The InChIKey is WDFDPIMHSWCPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-5-8-20-13(2)11-17(14(20)3)18(22)12-19-9-6-16(7-10-19)15(4)21/h5,11,15-16,21H,1,6-10,12H2,2-4H3.
What are the key properties of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone?
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone has a molecular weight of 304.43 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 111113853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).